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Sökning: WFRF:(Singh Deobrat)

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1.
  • Ghosh, Aishee, et al. (författare)
  • Proximal discrepancies in intrinsic atomic interaction determines comparative in vivo biotoxicity of Chlorpyrifos and 3,5,6-trichloro-2-pyridinol in embryonic zebrafish
  • 2024
  • Ingår i: Science of the Total Environment. - : Elsevier. - 0048-9697 .- 1879-1026. ; 913
  • Tidskriftsartikel (refereegranskat)abstract
    • Bioaccumulation of Chlorpyrifos (CP) as pesticides due to their aggrandized use in agriculture has raised serious concern on the health of ecosystem and human beings. Moreover, their degraded products like 3,5,6-trichloro-2pyridinol (TCP) has enhanced the distress due to their unpredictable biotoxicity. This study evaluates and deduce the comparative in vivo mechanistic biotoxicity of CP and TCP with zebrafish embryos through experimental and computational approach. Experimental cellular and molecular analysis showed higher induction of morphological abnormalities, oxidative stress and apoptosis in TCP exposed embryos compared to CP exposure due to upregulation of metabolic enzymes like Zhe1a, Sod1 and p53. Computational analysis excavated the differential discrepancies in intrinsic atomic interaction as a reason of disparity in biotoxicity of CP and TCP. The mechanistic differences were deduced due to the differential accumulation and internalisation leading to variable interaction with metabolic enzymes for oxidative stress and apoptosis causing physiological and morphological abnormalities. The study unravelled the information of in vivo toxicity at cellular and molecular level to advocate the attention of taking measures for management of CP as well as TCP for environmental and human health.
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2.
  • Kaur, A., et al. (författare)
  • Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3-modified Ba0.7Sr0.3TiO3 ceramics
  • 2021
  • Ingår i: Journal of materials science. Materials in electronics. - : Springer Nature. - 0957-4522 .- 1573-482X. ; 32:20, s. 24910-24929
  • Tidskriftsartikel (refereegranskat)abstract
    • The present study demonstrates the reduction in the dielectric loss at room temperature from 0.149 to 0.027 in the composite of (NdFeO3)0.1−(Ba0.7Sr0.3TiO3)0.9 as compared to the undoped Ba0.7Sr0.3TiO3 and correlates with the charge compensation due to the ionic substitutions for both A site (NdBa) and B (FeTi) site generated excess electrons, localized hole states and robust oxygen vacancies (VO) along with different cationic oxidation states. The VO mediated F center charge transfer mechanism i.e., bound magnetic polaronic behaviour and defect complex generated between acceptors and ionized VO reduce electrical conductivity and loss factor. The presence of weak ferromagnetism in the M-H loop reconfirms the F center exchange mechanism in mixed phase symmetry. The activation energy calculated from impedance spectroscopy, electrical modulus and electrical conductivity analysis supports the presence of doubly ionized VO. Further, density functional theory based first principle calculation manifests that the impurity induced depopulation of valence band edge electrons into a single spin up channel which distorts TiO6 octahedra with fluctuating bond length and Ti 3deg orbital splitting observed in decomposed density of states for accommodating excess electrons. These trapped and accommodated electrons reduce the effective electron concentration which in turn decreases the electrical conductivity and loss factor. 
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3.
  • Mohakud, Nirmal Kumar, et al. (författare)
  • Intrinsic insights to antimicrobial effects of Nitrofurantoin to multi drug resistant Salmonella enterica serovar Typhimurium ms202
  • 2023
  • Ingår i: Biomedicine and Pharmacotherapy. - : Elsevier. - 0753-3322 .- 1950-6007. ; 165
  • Tidskriftsartikel (refereegranskat)abstract
    • Emerging multidrug resistant (MDR) serovar of Salmonella has raised the concern of their impactful effect on pathogenic infection and mortality in human lead by the enteric diseases. In order to combat the battle against these MDR Salmonella pathogen, new drug molecules need to be evaluated for their potent antibacterial application. This study evaluates the mechanistic antimicrobial effect of nitrofurantoin against a MDR strain of Salmonella named S. enterica Typhimurium ms202. The antimicrobial effect of nitrofurantoin was studied through experimental and computational approach using standard microbiological and molecular techniques like growth curve analysis, live-dead analysis, oxidative stress evaluation using high throughput techniques like flow cytometry and fluorescent microscopy. The result showed a potent dose dependent antibacterial effect of nitrofurantoin against S. enterica Typhimurium ms202 with a MIC value of 64 & mu;g/ml. Moreover, the mechanistic excavation of the phenomenon described the mechanism as an effect of molecular interaction of nitrofurantoin molecule with membrane receptor proteins OmpC of S. enterica Typhimurium ms202 leading to internalization of the nitrofurantoin heading towards the occurrence of cellular physiological disturbances through oxidative stress impeded by nitrofurantoin-Sod1 C protein interaction. The results indicated towards a synergistic effect of membrane damage, oxidative stress and genotoxicity for the antibacterial effect of nitrofurantoin against S. enterica Typhimurium ms202. The study described the potent dose-dependent application of nitrofurantoin molecule against MDR strains of Salmonella and guided towards their use in further discovered MDR strains.
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4.
  • Ayreen, Zobia, et al. (författare)
  • Perilous paradigm of graphene oxide and its derivatives in biomedical applications : Insight to immunocompatibility
  • 2024
  • Ingår i: Biomedicine and Pharmacotherapy. - : Elsevier. - 0753-3322 .- 1950-6007. ; 176
  • Forskningsöversikt (refereegranskat)abstract
    • With advancements in nanotechnology and innovative materials, Graphene Oxide nanoparticles (GONP) have attracted lots of attention among the diverse types of nanomaterials owing to their distinctive physicochemical characteristics. However, the usage at scientific and industrial level has also raised concern to their toxicological interaction with biological system. Understanding these interactions is crucial for developing guidelines and recommendations for applications of GONP in various sectors, like biomedicine and environmental technologies. This review offers crucial insights and an in-depth analysis to the biological processes associated with GONP immunotoxicity with multiple cell lines including human whole blood cultures, dendritic cells, macrophages, and multiple cancer cell lines. The complicated interactions between graphene oxide nanoparticles and the immune system, are highlighted in this work, which reveals a range of immunotoxic consequences like inflammation, immunosuppression, immunostimulation, hypersensitivity, autoimmunity, and cellular malfunction. Moreover, the immunotoxic effects are also highlighted with respect to in vivo models like mice and zebrafish, insighting GO Nanoparticles' cytotoxicity. The study provides invaluable review for researchers, policymakers, and industrialist to understand and exploit the beneficial applications of GONP with a controlled measure to human health and the environment.
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5.
  • Gond, Ritambhara, et al. (författare)
  • Pyrophosphate Na2CoP2O7 Polymorphs as Efficient Bifunctional Oxygen Electrocatalysts for Zinc-Air Batteries
  • 2022
  • Ingår i: ACS Applied Materials and Interfaces. - : American Chemical Society (ACS). - 1944-8244 .- 1944-8252. ; 14:36, s. 40761-40770
  • Tidskriftsartikel (refereegranskat)abstract
    • Developing earth-abundant low-cost bifunctional oxygen electrocatalysts is a key approach to realizing efficient energy storage and conversion. By exploring Co-based sodium battery materials, here we have unveiled nanostructured pyrophosphate Na2CoP2O7 polymorphs displaying efficient bifunctional electrocatalytic activity. While the orthorhombic polymorph (oNCPy) has superior oxygen evolution reaction (OER) activity, the triclinic polymorph (t-NCPy) delivers better oxygen reduction reaction (ORR) activity. Simply by tuning the annealing condition, these pyrophosphate polymorphs can be easily prepared at temperatures as low as 500 degrees C. The electrocatalytic activity is rooted in the Co redox center with the (100) active surface and stable structural framework as per ab initio calculations. It marks the first case of phospho-anionic systems with both polymorphs showing stable bifunctional activity with low combined overpotential (ca. similar to 0.7 V) comparable to that of reported state-of-the-art catalysts. These nanoscale cobalt pyrophosphates can be implemented in rechargeable zinc-air batteries.
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6.
  • Negi, Devendra Singh, et al. (författare)
  • Spin-entropy induced thermopower and spin-blockade effect in CoO
  • 2019
  • Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 100:14
  • Tidskriftsartikel (refereegranskat)abstract
    • We report spin-entropy-induced thermopower and the occurrence of a spin-blockade effect in stoichiometric disordered CoO. Cation defect-driven distortion in the octahedral ligand field of CoO leads to a charge transfer process and favors the stabilization of Co+3 charge states at defect adjacent atomic sites. Moreover, a higher extent of local stoichiometric disruption triggers the spin crossover and magnetic collapse into a Co+3 state. Degenerated spin-orbital states on vacancy neighbored atomic sites render the spin-orbital degeneracy to enhance the thermopower in CoO. Furthermore, we unravel an operating spin-blockade effect in CoO. The localized combination of active magnetic states-high-spin Co+2 and neutral magnetic states-low-spin Co+3 on alternate atomic sites suppress the charge carrier hopping due to a spin blockade. In the pursuit of efficient thermoelectric material, the present investigation explores the potential of the recipe of spin entropy and defect-engineered CoO.
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7.
  • Panigrahi, Puspamitra, et al. (författare)
  • Two-Dimensional Nitrogenated Holey Graphene (C2N) Monolayer Based Glucose Sensor for Diabetes Mellitus
  • 2022
  • Ingår i: Applied Surface Science. - : Elsevier. - 0169-4332 .- 1873-5584. ; 573
  • Tidskriftsartikel (refereegranskat)abstract
    • Real-time monitoring of sugar molecules is crucial for diagnosis, controlling, and preventing diabetes. Here, we have proposed the potential of porous C2N monolayer-based glucose sensor to detect the sugar molecules (glucose, fructose, and xylose) by employing the van der Waals interactions corrected first-principles density functional theory and non-equilibrium Green’s function methods. The binding energy turns out to be -0.93 (-1.31) eV for glucose, -0.84 (-1.23) eV for fructose, and -0.81 (-1.30) eV for xylose in gas phase (aqueous medium). The Bader charge analysis reveals that the C2N monolayer donates charge to the sugar molecules. The dimensionless electron localization function highlights that glucose, fructose, and xylose bind through physisorption. The adsorption of sugar molecules on the C2N monolayer increases the workfunction compared to 3.54 eV (pristine C2N) with about 2.00 eV, indicating a suppressed probability of electron mobility. The electronic transport properties of C2N based device reveals distinct characteristics and zero-bias transmissions. The distinctive properties of the C2N monolayer can be indexed as promising identifiers for glucose sensors to detect blood sugar.
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8.
  • Singh, Deobrat, et al. (författare)
  • Eldfellite NaV(SO4)2 as a versatile cathode insertion host for Li-ion and Na-ion batteries
  • 2022
  • Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry. - 2050-7488 .- 2050-7496. ; 11:8, s. 3975-3986
  • Tidskriftsartikel (refereegranskat)abstract
    • In search of high energy density cathode materials, the eldfellite mineral-type NaVIII(SO4)2 compound has been theoretically predicted to be a promising cathode insertion host for sodium-ion batteries. Synergizing computational and experimental investigations, the current work introduces NaVIII(SO4)2 as a novel versatile cathode for Li-ion and Na-ion batteries. Prepared by a low temperature sol-gel synthesis route, the eldfellite NaV(SO4)2 cathode exhibited an initial capacity approaching ∼79% (vs. Li+/Li) and ∼69% (vs. Na+/Na) of the theoretical capacity (1e− ≅ 101 mA h g−1) involving the V3+/V2+ redox potential centered at 2.57 V and 2.28 V, respectively. The bond valence site energy (BVSE) approach and DFT-based calculations were used to gain mechanistic insight into alkali ion migration and probe the redox center during (de)insertion of Li+/Na+ ions. Post-mortem and electrochemical titration tools revealed the occurrence of a single-phase (solid-solution) redox mechanism during reversible Li+/Na+ (de)insertion into NaVIII(SO4)2. With the multivalent vanadium redox center, eldfellite NaVIII(SO4)2 forms a new cathode insertion host for Li/Na-ion batteries with potential two-electron uptake. 
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9.
  • Verma, Suresh K., et al. (författare)
  • In silico nanotoxicology : The computational biology state of art for nanomaterial safety assessments
  • 2023
  • Ingår i: Materials & design. - : Elsevier. - 0264-1275 .- 1873-4197. ; 235
  • Tidskriftsartikel (refereegranskat)abstract
    • In recent decade, nanotechnology has got an extensive advancement in terms of production and application of nanomaterials. With the advancement, concern has risen for their biomedical and ecological safety, provoking a detailed analysis of the safety assement. Numerous experimental and computational approach has been developed to accomplish the goal of safety assessment of nanomaterials leading to orgin of interdisciplinary fields like nanoinformatics. Nanoinformatics has accomplished significant strides with the development of several modeling frameworks, data platforms, knowledge infrastructures, and in silico tools for risk assessment forecasts of nanomaterials. This review is an attemption to decipher and establish the bridge between the two emerging scientific arenas that includes computational modeling and nanotoxicity. We have reviewed the recent informations to uncover the link between the computational toxicology and nanotoxicology in terms of biomedical and ecological applications. In addition to the details about nanomaterials interaction with the biological system, this article offers a concise evaluation of recent developments in the various nanoinformatics domains. In detail, the computational tools like molecular docking, QSAR, etc. for the prediction of nanotoxicity here have been described. Moreover, techniques like molecular dynamics simulations used for experimental data collection and their translation to standard computational formats are explored.
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10.
  • Verma, Suresh K., et al. (författare)
  • The posterity of Zebrafish in paradigm of in vivo molecular toxicological profiling
  • 2024
  • Ingår i: Biomedicine and Pharmacotherapy. - : Elsevier. - 0753-3322 .- 1950-6007. ; 171
  • Forskningsöversikt (refereegranskat)abstract
    • The aggrandised advancement in utility of advanced day-to-day materials and nanomaterials has raised serious concern on their biocompatibility with human and other biotic members. In last few decades, understanding of toxicity of these materials has been given the centre stage of research using many in vitro and in vivo models. Zebrafish (Danio rerio), a freshwater fish and a member of the minnow family has garnered much attention due to its distinct features, which make it an important and frequently used animal model in various fields of embryology and toxicological studies. Given that fertilization and development of zebrafish eggs take place externally, they serve as an excellent model organism for studying early developmental stages. Moreover, zebrafish possess a comparable genetic composition to humans and share almost 70% of their genes with mammals. This particular model organism has become increasingly popular, especially for developmental research. Moreover, it serves as a link between in vitro studies and in vivo analysis in mammals. It is an appealing choice for vertebrate research, when employing high-throughput methods, due to their small size, swift development, and relatively affordable laboratory setup. This small vertebrate has enhanced comprehension of pathobiology and drug toxicity. This review emphasizes on the recent developments in toxicity screening and assays, and the new insights gained about the toxicity of drugs through these assays. Specifically, the cardio, neural, and, hepatic toxicology studies inferred by applications of nanoparticles have been highlighted.
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11.
  • Das, Arkaprava, et al. (författare)
  • Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films
  • 2020
  • Ingår i: Nanoscale. - : ROYAL SOC CHEMISTRY. - 2040-3364 .- 2040-3372. ; 12:2, s. 669-686
  • Tidskriftsartikel (refereegranskat)abstract
    • Herein, we present the cationic impurity-assisted band offset phenomena in NixCd1-xO (x = 0, 0.02, 0.05, 0.1, 0.2, 0.4, 0.8, and 1) thin films and further discuss them based on orbital hybridization modification. The compositional and structural studies revealed that the cationic substitution of Cd2+ by Ni2+ ions leads to a monotonic shift in the (220) diffraction peak, indicating the suppression of lattice distortion, while the evolution of local strain with an increase in Ni concentration is mainly associated with the mismatch in the electronegativity of the Cd2+ and Ni2+ ions. In fact, Fermi level pinning towards the conduction band minimum takes place with an increase in the Ni concentration at the cost of electronically compensated oxygen vacancies, resulting in the modification of the distribution of carrier concentration, which eventually affects the band edge effective mass of the conduction band electrons and further endorses band gap renormalization. Besides, the appearance of a longitudinal optical (LO) mode at 477 cm(-1), as manifested by Raman spectroscopy, also indicates the active involvement of electron-phonon scattering, whereas modification in the local coordination environment, particularly anti-crossing interaction in conjunction with the presence of satellite features and shake-up states with Ni doping, was confirmed by X-ray absorption near-edge and X-ray photoelectron spectroscopy studies. These results manifest the gradual reduction of orbital hybridization upon the incorporation of Ni, leading to a decrement in the band edge effective electron mass. Finally, the molecular dynamics simulation reflected a 13% reduction in the lattice parameter for the NiO thin film compared to the undoped film, while the projected density of states calculation further supports the experimental observation of reduced orbital hybridization with an increase in Ni concentration.
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12.
  • Das, Arkaprava, et al. (författare)
  • Temperature-Dependent Cationic Doping-Driven Phonon Dynamics Investigation in CdO Thin Films Using Raman Spectroscopy
  • 2020
  • Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 124:39, s. 21818-21828
  • Tidskriftsartikel (refereegranskat)abstract
    • In the present work, undoped cadmium oxide (CdO)- and 1% Tin (Sn)-doped CdO thin films were prepared by the sol-gel route. These samples have been analyzed by temperature (T)-dependent (80-500 K) Raman spectroscopy and studied for their lattice dynamics and vibrational density of states. Results indicate that the room T synthesized pure CdO thin film manifests two prime second order features, that is, 300.5 cm(-1) transverse optical (TO) and 488 cm(-1) longitudinal optical (LO) phonon modes. However, incorporation of cationic-assisted impurity (Sn) with larger ionic radii results in a softening of the high-frequency LO (480.5 cm(-1)) mode via lattice deformation scattering potential. In fact, selective Sn doping increases the carrier concentration in the host CdO matrix which subsequently mitigates intraionic anharmonicity owing to increased Coulomb screening, leading to disappearance of the low-frequency TO mode (300.5 cm(-1)). In the case of pure CdO thin films, surface electron-induced electron-LO phonon coupling causes the intensity enhancement in LO modes, while negligible four-phonon anharmonic coupling results in lowering of full width at half maxima below Debye T. On the other hand, Fruhlich interaction in the polar LO phonon mode supersedes the impact of anharmonic decay and dominates the overall phonon decay process by impurity incorporation, via appropriate Sn doping. Theoretical phonon dispersion profiles throughout the Brillouin zone with increasing T suggests stronger TO phonon mode softening along with optical branch broadening followed by LO-TO splitting. The acoustic branch barely suffers any shift with changing T which cannot be observed in experimental spectra. However, the flexural phonon modes confer a direct indication of changed rigidity and bond stiffness with varying T. Overall, the present investigation provides experimental evidence regarding the significance of Debye T, below and above which the three- and four-phonon anharmonicity are feasible in phonon scattering in conjunction with theoretical insights.
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13.
  • Gahlot, Sweta, et al. (författare)
  • Molecules versus Nanoparticles : Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides
  • 2020
  • Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 59:11, s. 7727-7738
  • Tidskriftsartikel (refereegranskat)abstract
    • The identification of reactive intermediates during molecule-to-nanoparticle (NP) transformation has great significance in comprehending the mechanism of NP formation and, therefore, optimizing the synthetic conditions and properties of the formed products. We report here the room temperature (RT) synthesis of AgCuSe NPs from the reaction of di-tert-butyl selenide with trifluoroacetates (TFA) of silver(I) and copper(II). The isolation and characterization of a molecular species during the course of this reaction, [Ag2Cu(TFA)(4)((Bu2Se)-Bu-t)(4)] (1), which shows extraordinary reactivity and interesting thermochromic behavior (blue at 0 degrees C and green at RT), confirmed that ternary metal selenide NPs are formed via this intermediate species. Similar reactions with related dialkyl chalcogenide R2E resulted in the isolation of molecular species of similar composition, [Ag2Cu(TFA)(4)(R2E)(4)] [R = Bu-t, E = S (2); R = Me, E = Se (3); R = Me, E = S (4)], which are stable at RT but can be converted to ternary metal chalcogenides at elevated temperature. Density functional theory calculations confirm the kinetic instability of 1 and throw light on its thermochromic properties.
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14.
  • Gahlot, Sweta, et al. (författare)
  • Room-temperature conversion of Cu2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO2
  • 2020
  • Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 49:11, s. 3580-3591
  • Tidskriftsartikel (refereegranskat)abstract
    • Rational design and precise engineering are needed to optimize the structural and chemical parameters of functional materials. In this work, we demonstrate how pre-formed binary metal selenides can be an excellent synthetic choice for the synthesis of ternary coinage metal selenide nanoparticles (NPs) with controlled composition. The mild conditions required to obtain these ternary coinage metal selenide NPs offered an easy synthesis of n% CuAgSe-TiO2 (n = 0.01, 0.1, 0.3 and 1.0 mol%) nanocomposites for photocatalytic applications without compromising the structural and morphological characteristics of TiO2 and without having any organic ligands around the NPs. The use of ternary metal selenide nanocomposites CuAgSe-TiO2 results in a clear improvement in their photocatalytic activity for the photodegradation of formic acid as compared to the well-known benchmark for photocatalysis, TiO2 (P25), and its binary metal selenide nanocomposites Cu2-xSe-TiO2. DFT calculations establish semi-metallic behavior of CuAgSe NPs and show that CuAgSe-TiO2 forms a semimetallic-semiconductor heterojunction allowing a better charge separation to enhance its photocatalytic activity.
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15.
  • Ghosh, Anirudha, et al. (författare)
  • Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure
  • 2022
  • Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 105:8
  • Tidskriftsartikel (refereegranskat)abstract
    • Through advanced experimental techniques on CrI3 single crystals, we derive a pressure-temperature phase diagram. We find that T-c increases to similar to 66 K with pressure up to similar to 3 GPa followed by a decrease to similar to 10 K at 21.2 GPa. The experimental results are reproduced by theoretical calculations based on density functional theory where electron-electron interactions are treated by a static on-site Hubbard U on Cr 3d orbitals. The origin of the pressure-induced reduction of the ordering temperature is associated with a decrease in the calculated bond angle, from 95 degrees at ambient pressure to similar to 85 degrees at 25 GPa. Above 22 GPa, experiment and theory jointly point to the idea that the ferromagnetically ordered state is destroyed, giving rise first to a complex, unknown magnetic configuration, and at sufficiently high pressures a pure antiferromagnetic configuration. This sequence of transitions in the magnetism is accompanied by a well-detected pressure-induced semiconductor-to-metal phase transition that is revealed by both high-pressure resistivity measurements and ab initio theory.
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16.
  • Haman, Zakaryae, et al. (författare)
  • Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications
  • 2021
  • Ingår i: Applied Surface Science. - : Elsevier BV. - 0169-4332 .- 1873-5584. ; 556
  • Tidskriftsartikel (refereegranskat)abstract
    • The massive consumption of traditional fossil fuel like oil, coal and natural gas has led to serious environmental issues, which drove the search for cleaner renewable energy sources. One such option is photocatalytic water splitting that has attracted much attention as a viable process for the large scale production of hydrogen as a renewable fuel. Within this perspective, we methodically studied the structural, optoelectronic, and photocatalytic properties of two-dimensional aluminum monochalcogenide monolayers with the chemical formula AlX (X = O, S, Se, and Te) based on the framework of Density Functional Theory (DFT). All considered structures are full relaxed and their thermodynamic stabilities are confirmed by computing the phonon spectrum and Ab Initio Molecular Dynamics (AIMD) simulations. The electronic characteristics are also performed on the basis of both exchange correlation functional GGA-PBE and HSE06 in order to obtain the accurate electronic band gap. According to our calculations, all the four monolayers posses indirect band gaps ranging between 1.937 and 2.46 eV. Furthermore, based on desirable electronic band gaps, the optical performance features were further explored including complex refractive index, absorption coefficient and energy loss function by means of the complex dielectric function. It is found that all the four materials present a high absorption coefficient in the visible and Ultra-Violet regions. Finally, the band edge positions of our monolayers straddle the reduction potential of H2 and the oxidation potential H2O. Also, it was found that the Gibbs free energy of 2D AlO monolayer is 0.02 eV at certain applied external electric field and very close to ideal catalysts which suggest that the AlO monolayer is better candidate for hydrogen production. Our findings demonstrate that AlX monolayers are suitable materials for optoelectronics and hydrogen production via photocatalytic water splitting.
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17.
  • Haman, Zakaryae, et al. (författare)
  • Janus Aluminum Oxysulfide Al2OS : A promising 2D direct semiconductor photocatalyst with strong visible light harvesting
  • 2022
  • Ingår i: Applied Surface Science. - : Elsevier. - 0169-4332 .- 1873-5584. ; 589
  • Tidskriftsartikel (refereegranskat)abstract
    • Hydrogen production via solar light-driven water dissociation has been regarded as an artificial and effective process to overcome the environmental problem as well as solving the current energy crisis. In this regard, numerous works have mainly been devoted to developing the appropriate photocatalyst which satisfies the conditions for water splitting and understanding the photocatalysis process. In this study, we propose for the first time the potential application of the two-dimensional Janus aluminum oxysulfide Al2OS as an efficient photocatalyst material for hydrogen-production H-2 through the first-principles calculations. Janus Al2OS monolayer has been designed from the parental binary aluminum sulfide AlS by substituting one sub-layer of sulfide atoms (S) to oxygen atoms (O). The electronic properties of the pristine AlS and the derived Janus Al2OS were computed using GGA-PBE and HSE06 functionals. According to the band structure, AlS monolayer shows a semiconductor behavior with an indirect bandgap of 2.14 eV whereas, the Janus Al2OS exhibits a direct bandgap of 1.579 eV. Motivated by the desirable bandgap of the Janus Al2OS, the absorption-coefficient of Janus Al2OS shows strong visible light harvesting compared to the parental AlS. Furthermore, the photocatalytic performance of Al2OS has been investigated. Our calculations demonstrate that the band edge position of Al2OS is suitable for the hydrogen evolution reaction (HER). More importantly, based on the reaction coordinate, it was found that the Gibbs free-energy Delta G(H*) of Al2OS is 0.97 eV which is smaller than of the two-dimensional Janus Ga2XY (X, Y = S, Se, Te with X not equal Y) reported recently. Moreover, this value decreases from 0.97 eV to 0.69 eV under 0.5 V/angstrom of an external electrical field. Our results indicate that Janus Al2OS fulfills the fundamental requirements for efficient photo-catalyst under visible light and provides new guidance for hydrogen-production via water splitting.
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18.
  • Hussain, T., et al. (författare)
  • Efficient and selective sensing of nitrogen-containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions
  • 2019
  • Ingår i: Applied Surface Science. - : ELSEVIER SCIENCE BV. - 0169-4332 .- 1873-5584. ; 469, s. 775-780
  • Tidskriftsartikel (refereegranskat)abstract
    • Motivated by the promise of two-dimensional nanostructures in the field of gas sensing, we have employed van der Waals corrected density functional theory calculations to study the structural, electronic and gas sensing propensities of the recently designed Si2BN monolayer. Our rigorous simulations reveal that the representative members of nitrogen-containing gases (NCGs) such as NO, NO2 and NH3 binds extremely strongly on pristine Si2BN monolayer. However, a strong dissociative adsorption in case of NO and NO2 would poison the Si2BN and ultimately reversibility of the monolayer would be compromised. Exploring the sensing mechanism in more realistic pre-oxidized conditions, the binding characteristics of O-2@Si2BN changed dramatically, resulting into much lower adsorption in associative manner for all NO, NO2 and NH3. A visible change in work function indicates the variation in conductivity of O-2@Si2BN upon the exposure of incident gases. Sustainable values of binding energies would also ensure a quick recovery time that makes O-2@Si2BN an efficient nano sensor for pollutants like NCGs.
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19.
  • Hussain, Tanveer, et al. (författare)
  • Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure
  • 2020
  • Ingår i: Carbon. - : Elsevier. - 0008-6223 .- 1873-3891. ; 163, s. 213-223
  • Tidskriftsartikel (refereegranskat)abstract
    • Gas-sensing properties of nitrogenated holey graphene (C2N), graphdiyne (GDY) and their van der Waals heterostructure (C2N…GDY) have been studied towards particular volatile organic compounds (VOCs) by means of spin-polarized, dispersion-corrected DFT calculations. We find that VOCs such as acetone, ethanol, propanal, and toluene interact weakly with the GDY monolayer; however, the bindings are significantly enhanced with the C2N monolayer and the hybrid C2N…GDY heterostructure in AB stacking. Electron localization function (ELF) analysis shows that all VOCs are van der Waals bound (physical binding) to the 2D materials, which result in significant changes of the charge density of C2N and GDY monolayers and the C2N…GDY heterostructure. These changes alter the electronic properties of C2N and GDY, and the C2N…GDY heterostructure, upon VOC adsorption, which are investigated by density-of-states plots. We further apply thermodynamic analysis to study the sensing characteristics of VOCs under varied conditions of pressure and temperature. Our findings clearly indicate that the C2N…GDY heterostructure is a promising material for sensing of certain VOCs.
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20.
  • Jadav, Rahulkumar P., et al. (författare)
  • Structural Stability and Electronic Properties of 2D MXene Hf3C2F2 Monolayer by Density Functional Theory Approach
  • 2023
  • Ingår i: Biointerface Research in Applied Chemistry. - : AMG Transcend Association. - 2069-5837. ; 13:2
  • Tidskriftsartikel (refereegranskat)abstract
    • The two-dimensional (2D) materials are highly demandable for the high charge rate in batteries. In Li-ion batteries, the 2D graphene materials are mostly well-studied. For metallic material, the physical/chemical properties can be tuned because the MXenes surface has a dangling bond according to their functional group, which provides MXenes are novel materials for batter electrochemical performance. The optimization and stability of the Hf3C2F2 monolayer are given ab-initio molecular dynamics (AIMD) by the density functional theory approach. Here, the monolayer of Hf3C2F2 has a stable structure, metallic nature, and low diffusion energy barrier shows a metal anode material for the rechargeable storage device.
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21.
  • Kaewmaraya, T., et al. (författare)
  • Novel green phosphorene as a superior chemical gas sensing material
  • 2021
  • Ingår i: Journal of Hazardous Materials. - : Elsevier BV. - 0304-3894 .- 1873-3336. ; 401
  • Tidskriftsartikel (refereegranskat)abstract
    • Green phosphorus and its monolayer variant, green phosphorene (GreenP), are the recent members of two-dimensional (2D) phosphorus polymorphs. The new polymorph possesses the high stability, tunable direct bandgap, exceptional electronic transport, and directionally anisotropic properties. All these unique features could reinforce it the new contender in a variety of electronic, optical, and sensing devices. Herein, we present gas-sensing characteristics of pristine and defected GreenP towards major environmental gases (i. e., NH3, NO, NO2, CO, CO2, and H2O) using combination of the density functional theory, statistical thermodynamic modeling, and the non-equilibrium Green's function approach (NEGF). The calculated adsorption energies, density of states (DOS), charge transfer, and Crystal Orbital Hamiltonian Population (COHP) reveal that NO, NO2, CO, CO2 are adsorbed on GreenP, stronger than both NH3 and H2O, which are weakly physisorbed via van der Waals interactions. Furthermore, substitutional doping by sulfur can selectively intensify the adsorption towards crucial NO2 gas because of the enhanced charge transfer between p orbitals of the dopant and the analyte. The statistical estimation of macroscopic measurable adsorption densities manifests that the significant amount of NO2 molecules can be practically adsorbed at ambient temperature even at the ultra-low concentration of part per billion (ppb). In addition, the current-voltage (I–V) characteristics of S-doped GreenP exhibit a variation upon NO2 exposure, indicating the superior sensitivity in sensing devices. Our work sheds light on the promising application of the novel GreenP as promising chemical gas sensors. 
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22.
  • Kaur, Anumeet, et al. (författare)
  • Spin and valence variation in cobalt doped barium strontium titanate ceramics
  • 2022
  • Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 24:33, s. 19865-19881
  • Tidskriftsartikel (refereegranskat)abstract
    • In the present decade, owing to half-metallic ferromagnetism, controlled 3d transition metal-doping based defect engineering in oxide perovskites attracts considerable attention in the pursuit of spintronics. We aim to investigate the electronic structure of Co-doped barium strontium titanate (Ba0.8Sr0.2CoxTi1-xO3 where x = 0, 0.1, 0.2) solid solution. Structural, vibrational and microscopic properties indicate the cationic substitution of Co at the octahedral Ti position along with a displacive kind of tetragonal-to-cubic phase transformation. X-ray photoelectron spectroscopy evidences the reduction in the valence state from Co3+ to Co2+ and Ti K edge X-ray absorption spectroscopy endorses the higher lattice symmetry with increasing Co doping. Orbital hybridization triggered electron hopping between O 2p and Co e(g) orbitals results in a spin fluctuation from the occupation t6(2g)g(e0) for x = 0.1 to the occupation t6(g)(2ge1)L for x = 0.20 (L designates a hole in the O 2p shell) aligned state observed from density functional theory calculations. The dominating crystal field energy as compared to intra-atomic exchange (Hund) energy decides the spin-orbital degeneracy for the Co 3d orbital to induce spin fluctuations.
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23.
  • Khossossi, Nabil, et al. (författare)
  • Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes
  • 2022
  • Ingår i: Electrochimica Acta. - : Elsevier. - 0013-4686 .- 1873-3859. ; 421
  • Tidskriftsartikel (refereegranskat)abstract
    • To achieve the high-rate efficiency in a electrochemical energy storage technologies, it is vital for the battery anode to be electronically as well as ionically conductive. Such a requirement has boosted the survey of three-dimensional (3D) porous networks made up of light-weight non-metallic elements, like carbon, boron, and nitride. A wide range of 3D porous materials composed of carbon and/or boron for Li/Na-ion batteries have been recently reported, whereas analogous efforts for lightest 3D porous boron nitride are yet to be addressed. In this work, we explore the 3D porous boron nitride network namely sp3-linked zigzag BN nanoribbons (BNNRs) with a width of 1 (lz1-BN) by assembling the 2D zigzag BNNRs and its first ever application as battery anodes for Li and Na ion batteries. Upon a consistent DFT and AIMD computations, It is revealed that the 3D porous lz1-BN ma-terial is chemically and thermally stable and yields a high specific capacity of about 539.94 mAh/g with respect to the commercialized graphite (372 mAh/g for LIBs) and recently reported Janus-graphite anode (≈332 mAh/g for SIBs), fast (Li+,Na+)-ionic diffusion, low potential voltage, and slight volume-expansion. Such puzzling electrochemical characteristics, along with the light-weight and high abundance of B and N elements, strongly support the possibility of 3D porous BN as a desirable candidate for Li and Na-ion battery anodes.
  •  
24.
  • Khossossi, Nabil, et al. (författare)
  • High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus
  • 2021
  • Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 4:8, s. 7900-7910
  • Tidskriftsartikel (refereegranskat)abstract
    • Nowadays, secondary batteries based on sodium (Na), potassium (K), and magnesium (Mg) stimulate curiosity as eventually high-availability, nontoxic, and eco-friendly alternatives of lithium-ion batteries (LIBs). Against this background, a spate of studies has been carried out over the past few years on anode materials suitable for post-lithium-ion battery (PLIBs), in particular sodium-, potassium- and magnesium-ion batteries. Here, we have consistently studied the efficiency of a 2D alpha-phase arsenic phosphorus (alpha-AsP) as anodes through density functional theory (DFT) basin-hopping Monte Carlo algorithm (BHMC) and ab initio molecular dynamics (AIMD) calculations. Our findings show that alpha-AsP is an optimal anode material with very high stabilities, high binding strength, intrinsic metallic characteristic after (Na/K/Mg) adsorption, theoretical specific capacity, and ultralow ion diffusion barriers. The ultralow energy barriers are found to be 0.066 eV (Na), 0.043 eV (K), and 0.058 eV (Mg), inferior to that of the widely investigated MXene materials. During the charging process, a wide (Na+/K+/Mg2+) concentration storage from which a high specific capacity of 759.24/506.16/253.08 mAh/g for Na/K/Mg ions was achieved with average operating voltages of 0.84, 0.93, and 0.52 V, respectively. The above results provide valuable insights for the experimental setup of outstanding anode material for post-Li-ion battery.
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25.
  • Khossossi, Nabil, et al. (författare)
  • Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries
  • 2020
  • Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 3:8, s. 7306-7317
  • Tidskriftsartikel (refereegranskat)abstract
    • The emergence of compact lithium-sulfur (Li-S) batteries with improved performances is becoming one of the most desirable aspects of future energy technologies. Beyond Li-ion batteries, Li-S is of great relevance to follow as it adapts to the specificity of each application. It is among the most suitable elements for high-performance energy storage systems, given its high theoretical capacity (1674 mA h g(-1)) and energy density (2600 W h kg(-1)) relative to Li-ion batteries (300 W h kg(-1)). Nevertheless, the high-cell polarization and the shuttle effect constitute an enormous challenge toward the concrete applications of Li-S batteries. In the framework of this work, density functional theory calculations have been carried out to analyze the potential of h-BAs nanosheets as a promising host material for Li-S batteries. Binding and electronic characteristics of lithium polysulfides (LiPSs) adsorbed on h-BAs surface have been explored. Reported findings highlight the potential of the hBAs monolayer as a moderate host material, given that the binding energies of different LiPSs vary from 0.47 to 3.55 eV. More detailed analysis of the complex binding mechanisms is carried out by investigating the components of van der Waals physical/chemical interactions. The defected surface of the h-BAs monolayer has optimum binding energies with LiPSs for Li-S batteries. All these findings provide valuable insights into the binding and electronic characteristics of the h-BAs monolayer as a moderate host material for Li-S batteries.
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26.
  • Khossossi, Nabil, et al. (författare)
  • Recent progress of defect chemistry on 2D materials for advanced battery anodes
  • 2020
  • Ingår i: Chemistry - An Asian Journal. - : Wiley. - 1861-4728 .- 1861-471X. ; 15:21, s. 3390-3404
  • Forskningsöversikt (refereegranskat)abstract
    • The rational design of anode materials plays a significant factor in harnessing energy storage. With an in-depth insight into the relationships and mechanisms that underlie the charge and discharge process of two-dimensional (2D) anode materials. The efficiency of rechargeable batteries has significantly been improved through the implementation of defect chemistry on anode materials. This mini review highlights the recent progress achieved in defect chemistry on 2D materials for advanced rechargeable battery electrodes, including vacancies, chemical functionalization, grain boundary, Stone Wales defects, holes and cracks, folding and wrinkling, layered von der Waals (vdW) heterostructure in 2D materials. The defect chemistry on 2D materials provides numerous features such as a more active adsorption sites, great adsorption energy, better ions-diffusion and therefore higher ion storage, which enhances the efficiency of the battery electrode.
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27.
  • Khossossi, Nabil, et al. (författare)
  • Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries
  • 2022
  • Ingår i: Nano Energy. - : Elsevier. - 2211-2855 .- 2211-3282. ; 96
  • Tidskriftsartikel (refereegranskat)abstract
    • Promising flexible electrochemical energy storage systems (EESSs) are currently drawing considerable attention for their tremendous prospective end-use in portable self-powered electronic devices, including roll-up displays, and "smart "garments outfitted with piezoelectric patches to harvest energy from body movement. However, the lack of suitable battery electrodes that provides a specific electrochemical performance has made further development of these technologies challenging. Two-dimensional (2D) lightweight and flexible materials with outstanding physical and chemical properties, including mechanical strengths, hydrophilic surfaces, high surface metal diffusivity, and good conductivity, have been identified as a potential prospect for battery electrodes. In this study, taking a new 2D boron nitride allotrope, namely 2D orthorhombic diboron dinitride monolayer (o-B2N2) as representatives, we systematically explored several influencing factors, including electronic, mechanical, and their electrochemical properties (e.g., binding strength, ionic mobility, equilibrium voltage, and theoretical capacity). Considering potential charge-transfer polarization, we employed a charged electrode model to simulate ionic mobility and found ionic mobility has a unique dependence on the surface atomic configuration influenced by bond length, valence electron number, electrical conductivity, excellent ionic mobility, low equilibrium voltage with excellent stability, good flexibility, and extremely superior theoretical capacity, up to 8.7 times higher than that of widely commercialized graphite (3239.74 mAh g(-1) Vs 372 mAh g(-1)) in case of Li-ion batteries and 2159.83 mAh g(-1) in case of Na-ion batteries, indicating that the new predicted 2D o-B2N2 monolayer possess the capability to be ideal flexible anode materials for Lithium and Sodium-ion battery. Our finding provides valuable insights for experimental explorations of flexible anode candidates based on 2D o-B2N2 monolayer.
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28.
  • Khossossi, Nabil, et al. (författare)
  • Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer
  • 2022
  • Ingår i: Energy Technology. - : John Wiley & Sons. - 2194-4288 .- 2194-4296. ; 10:10
  • Tidskriftsartikel (refereegranskat)abstract
    • Through density functional theory (DFT)-based computations, a systematic exploration of the newly predicted 2D phosphorene allotrope, namely holey-phosphorene (HP), is carried out. It is revealed that HP shows a semiconducting nature with an indirect bandgap of 0.83 eV upon Perdew-Burke-Ernzerhof (PBE) functional. Then, to survey the optical features, a (G(0)W(0))-based approach is employed to solve the Bethe-Salpeter equation to derive the intra-layer excitonic effects. It is derived via the absorption spectrum, that HP presents an excitonic binding strength of 1.47/1.96 eV along the x/y-direction with the first peak of the absorption at 0.92/0.43 eV for the x/y-direction. The thermoelectric properties are also explored in detail and reveal a very high thermal power value along with an enhanced figure of merit (ZT) of about 3.6. The 2D HP monolayer for thermoelectric performance has high thermoelectric conversion efficiency (TCE) and is estimated to be about 22%. All these outstanding findings may be attributed to the quantum confinement effect of the porous geometry of the 2D HP nanosheet, thereby confirming its relevance as a prospect for high-performance optoelectronic and thermoelectric engineering systems.
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29.
  • Khossossi, Nabil, et al. (författare)
  • Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries
  • 2024
  • Ingår i: Chemical Engineering Journal. - : Elsevier. - 1385-8947 .- 1873-3212. ; 479
  • Tidskriftsartikel (refereegranskat)abstract
    • Lithium-sulfur (Li-S) batteries, renowned for their potential high energy density, have attracted attention due to their use of earth-abundant elements. However, a significant challenge lies in developing suitable materials for both lithium-based anodes, which are less prone to lithium dendrite formation, and sulfur-based cathodes. This obstacle has hindered their widespread commercial viability. In this study, we present a novel sulfur host material in the form of a two-dimensional semiconductor boron nitride framework, specifically the 2D orthorhombic diboron dinitride (o-B2N2). The inherent conductivity of o-B2N2 mitigates the insulating nature often observed in sulfur-based electrodes. Notably, the o-B2N2 surface demonstrates a high binding affinity for long-chain Li-polysulfides, leading to a significant reduction in their dissolution into the DME/DOL electrolytes. Furthermore, the preferential deposition of Li2S on the o-B2N2 surface expedites the kinetics of the lithium polysulfide redox reactions. Additionally, our investigations have revealed a catalytic mechanism on the o-B2N2 surface, significantly reducing the free energy barriers for various sulfur reduction reactions. Consequently, the integration of o-B2N2 as a host cathode material for Li-S batteries holds great promise in suppressing the shuttle effect of lithium polysulfides and ultimately enhancing the overall battery performance. This represents a practical advancement for the application of Li-S batteries.
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30.
  • Kibbou, Moussa, et al. (författare)
  • Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications
  • 2022
  • Ingår i: Journal of Solid State Chemistry. - : Elsevier. - 0022-4596 .- 1095-726X. ; 312
  • Tidskriftsartikel (refereegranskat)abstract
    • Halide-based double perovskites have recently been promoted as high-performing semiconductors for photovoltaic and thermoelectricity applications owing to their outstanding efficiency, non-toxicity and ecological stability. In the framework of this research, we have systematically investigated the structural, mechanical, electronic, optical, and thermoelectric properties of Rb2InSb(Cl,Br)6 double halide perovskites. Based on Born stability and tolerance factor criteria, we have found that Rb2InSb(Cl,Br)6 are mechanically and structurally stable. Furthermore, we have performed a comprehensive evaluation of the electronic, optoelectronic, and thermoelectric characteristics. From the electronic band structure results, Rb2InSbCl6 and Rb2InSbBr6 exhibit direct semiconducting band gaps of 1.41 eV and 0.53 eV, respectively. The optical parameters of Rb2InSb(Cl,Br)6 reveal that our active structures have a higher dielectric constant, with maximum absorption in the visible range reaching over 5.68 = 105 cm1 and high optical conductivity (2.19 fs1 for Rb2InSbCl6 and 2.14 fs1 for Rb2InSbCl6). Moreover, the maximum limited spectroscopic efficiency reaches an impressive value of approximately 28.0% for Rb2InSbBr6 and 33.7% for Rb2InSbCl6. The thermoelectric properties were accurately calculated using the BoltzTraP simulation package. The obtained results reveal a significant electrical conductivity, a strong Seebeck coefficient (S 2756 mu VK1 at 300 K), and an average figure of merit close to one for both structures (ZT 1). Our findings suggest the versatility of these materials and could be used for a wide range of applications, including commercial solar cells and thermoelectricity.
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31.
  • Kumavat, Sandip R., et al. (författare)
  • Two-Dimensional CH3NH3PbI3 with High Efficiency and Superior Carrier Mobility : A Theoretical Study
  • 2019
  • Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 123:9, s. 5231-5239
  • Tidskriftsartikel (refereegranskat)abstract
    • Two-dimensional (2D) halide perovskites have distinct tunable compositional and structural properties, which make 2D materials a good candidate to improve the characteristics of photovoltaic applications. We have explored strain-dependent structural, electronic, and optical properties of organic inorganic hybrid perovskite CH3NH3PbI3 monolayers using density functional calculations. Here, we have calculated carrier mobility of electrons and holes and the band gap of the CH3NH3PbI3 monolayer. The results suggest that with increasing tensile and compressive strains, the band gap increases up to 5% (in the case of tensile strain), whereas decreases toward instability, i.e., 9% (in the case of compressive strain). The carrier mobility of 2D CH3NH3PbI3 is approximately 16 times larger than that of the bulk form of CH3NH3PbI3. Furthermore, we have also investigated optical properties, which show good activity in the visible as well as in the high-ultraviolet region of the spectrum. In addition, the 2D CH3NH3PbI3 monolayer shows good transmittance (>80%) in a lower energy range as well as high absorption coefficient of 14.09 X 10(5) cm(-1) at 8.8 eV, which is up to 40% higher than that of the bulk form of CH3NH3PbI3; however, under both types of strains, the absorption coefficient is decreased in the 2D CH3NH3PbI3 monolayer. For photovoltaic applications, we have calculated the open-circuit voltage (V-oc), fill factor (FF), short-circuit current density (J(sc)), and power conversion efficiency (eta) of the 2D CH3NH3PbI3 monolayer. Our theoretical results suggest that the power conversion efficiency (eta) is 28%, which is higher than that of its bulk form and 5% less than the Shockley-Queisser limit (33%), suggesting that 2D CH3NH3PbI3 is a good candidate for the solar cell application.
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32.
  • Mahida, Hardipinh, et al. (författare)
  • Exploring the Potential of Substituted and Defected Magnesium Dichloride Monolayers for Optoelectronic Applications
  • 2024
  • Ingår i: ACS APPLIED ELECTRONIC MATERIALS. - : American Chemical Society (ACS). - 2637-6113. ; 6:1, s. 163-173
  • Tidskriftsartikel (refereegranskat)abstract
    • In this study, the effects of vacancy defects and substitutional doping on the structural, electronic, and linear optical characteristics of the magnesium dichloride (MgCl2) monolayer are investigated using density functional theory. The GGA-PBE functional is used to derive optical characteristics such as real and imaginary parts of the dielectric function, absorption coefficient, extinction coefficient, refractive index, reflectivity, and electron energy loss function. The results reveal that creating a Cl atom vacancy inside the MgCl2 monolayer is energetically favorable, and the study provides insights into how vacancy defects and substitutional doping can be utilized to modulate the electronic and optical properties of the MgCl2 monolayer for potential applications in optoelectronics. The outcomes of this research can potentially lead to the growth of more efficient and effective optoelectronic devices.
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33.
  • Mahida, H. R., et al. (författare)
  • 2D MgF2 nanosheet as a promising candidate for thermoelectric material
  • 2021
  • Ingår i: Materials today. - : Elsevier. - 2214-7853. ; , s. 555-558
  • Konferensbidrag (refereegranskat)abstract
    • The electronic and thermoelectric (TE) characteristics of MgF2 monolayer theoretically simulated by merging first-principles calculations with Boltzmann semi-classical approach. We have studied the thermopower, electrical conductivity, thermal conductivity, power factor (PF), and figure of merit (ZT) utilizingBoltzTraP code. Due to the ultralow thermal conductivity of T-phase of MgF2, monolayer is beneficial for superior TE materials. The maximum ZT values are of 0.93 at lower temperature and 0.70 at 800 K for T-phase of MgF2 monolayer. These theoretical investigations suggest that these materials have potential applications in better performance for thermoelectric (TE) devices at the room, as well as higher temperatures.
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34.
  • Mahida, H. R., et al. (författare)
  • Electronic and optical properties of a structural defect in 2D MgF2 monolayer
  • 2020
  • Ingår i: 3rd international conference on condensed matter & applied physics (ICC-2019). - : AIP Publishing. - 9780735419766
  • Konferensbidrag (refereegranskat)abstract
    • In this paper, we have studied structural and optoelectronic properties of 2D pristine MgF2 monolayer and create the F atom vacancy inside the system. The electronic density of states showed transition from insulator to semiconducting behavior by structural defect induced and corresponding band gaps are 2.98 eV and 2.00 eV for H-phase and T-phase, respectively were obtained, which was computed by using GGA-PBE functional. With the structural defect in MgF2 system showed the strong hybridization of Mg s-orbital and F p-orbital in the occupied orbital in the valence and conduction band range.. The optical properties were calculated by RPA quasi particles with single-shot GW0 approach. From the imaginary part of dielectric function, it absorbs only Ultraviolet (UV) light. These theoretical investigations suggest that the pristine and defected MgF2 monolayer system may serve as a superior candidate for UV light absorbing nanodevices.
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35.
  • Mahida, H. R., et al. (författare)
  • First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
  • 2022
  • Ingår i: Superlattices and Microstructures. - : Elsevier. - 0749-6036 .- 1096-3677. ; 162
  • Tidskriftsartikel (refereegranskat)abstract
    • In the present work, we have concentrated on the structural, electronic, and optical properties of single-layer phase MgCl2. When bulk MgCl2 reduces to monolayer form, then it exhibited indirect to direct bandgap transformation. The result indicates that the monolayer MgCl2 exhibits insulating characteristics with a direct bandgap of 7.377 eV whereas its bulk form has an indirect bandgap of 7.02 eV. It means that when reducing the dimensionally of the MgCl2 materials than its bandgap significantly increased. The optical properties of the monolayer MgCl2 have been investigated using DFT within the random phase approximation. The calculated refractive index values are very near to water, which means that monolayer MgCl2 material will be a transparent material. Also, the optical absorption coefficient is found to be very high in the ultraviolet (UV) region. From optical properties, the out-of-plane (E perpendicular to Z) direction of polarizations is shifted towards the higher photon energy as compared to the in-plane (E||X) direction. From the optical properties profile, the polarizations along in-plane and out-of-plane are different therefore it shows anisotropic behavior. These investigated results show the monolayer MgCl2 could be a promising material for optoelectronic nanodevices such as deep UV emitters and detectors, electrical insulators, atomically thin coating materials.
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36.
  • Mahida, H. R., et al. (författare)
  • Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer
  • 2021
  • Ingår i: New Journal of Chemistry. - : Royal Society of Chemistry (RSC). - 1144-0546 .- 1369-9261. ; 45:8, s. 3892-3900
  • Tidskriftsartikel (refereegranskat)abstract
    • In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT). Hydrogenation and oxidation of Si2BN monolayer display negative binding energy therefore these structures are energetically favorable. The electronic band structure engineered by the hydrogenation and oxidation of the Si2BN monolayer transformed from metallic to semiconducting nature. Due to the hydrogenation and oxidation of Si2BN, the monolayer also changes from a planar structure to a non-planar structure. The hydrogenated and oxidized structures led to high thermoelectric performance as compared to the pristine Si2BN monolayer. When the Si2BN monolayer is hydrogenated and oxidized, its electronic figure of merit (ZT(e)) significantly enhanced from 0.45 to 0.99. The investigation results suggest a practical approach for improving the performance of thermoelectric properties of the Si2BN monolayer.
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37.
  • Mahida, H. R., et al. (författare)
  • The influence of edge structure on the optoelectronic properties of Si2BN quantum dot
  • 2019
  • Ingår i: Journal of Applied Physics. - : AMER INST PHYSICS. - 0021-8979 .- 1089-7550. ; 126:23
  • Tidskriftsartikel (refereegranskat)abstract
    • In recent work, we have investigated the electronic and optical properties of pristine and functionalized Si2BN quantum dots (QDs) using first-principles calculations. Due to the edge functionalization, Si2BN QDs have binding energies of -0.96 eV and -2.08 eV per hydrogen atom for the adsorption of single and double hydrogen atoms, respectively. These results reveal the stability and the bonding nature of hydrogen at the edges of Si2BN QD. In particular, the charge transfer between hydrogen and other atoms is explicitly increased. The electronic band structure of pristine Si2BN QD shows a metallic behavior with a finite number of electronic states in the density of states at the Fermi level. The frequency-dependent optical properties, such as refractive index, extinction coefficient, absorption coefficient, electron energy loss spectra, and reflectivity, are computed for both the parallel and perpendicular components of electric field polarization. The higher absorption was found in the infrared regime. The present study shows that the functionalization of Si2BN QD by two hydrogen atoms is energetically stable. It offers a promising application of Si2BN QD, which can be used in optical nanodevices such as photodetectors and biomedical imagination.
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38.
  • Mishra, Pushkar, et al. (författare)
  • 2D Monolayer Boron Sulfide as an Efficient Material for Optical Nanodevices
  • 2020
  • Ingår i: 3rd international conference on condensed matter & applied physics (ICC-2019). - : AIP Publishing. - 9780735419766
  • Konferensbidrag (refereegranskat)abstract
    • In this paper we have studied structural, electronic and optical properties of novel two-dimensional material boron sulfide (BS-2H phase). The electronic band structure shows indirect band gap of 2.86eV from high symmetry points to K. From projected density of states, we observed that S-p states have dominant contribution in valance band near Fermi level but in conduction band B-p states are dominant. The optical properties such as: dielectric functions, reflectivity, absorption coefficient refractive index, energy loss function was computed and explained. High absorption coefficient in UV region shows that material can be utilize as high-performance coatings materials. At particular UV energy range, it shows high reflectivity so it can be a promising material for UV cold mirror.
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39.
  • Mishra, Pushkar, et al. (författare)
  • Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te)
  • 2022
  • Ingår i: Materials Today Energy. - : Elsevier. - 2468-6069. ; 27
  • Tidskriftsartikel (refereegranskat)abstract
    • Photocatalysis and electrocatalysis are two sustainable and renewable technologies that can meet global energy demands in environmentally friendly ways. According to recent research, 2D boron monochalcogenides in the 1 T and 2 H phases are stable, strong, and broad bandgap semiconductors. Our calculations show a strong UV absorption ability and suitable band edge positions for water splitting oxidation and reduction, making it a good choice for an efficient photocatalyst. The development of bifunctional electrocatalysts has piqued the interest of researchers working in the field of electrocatalysts for fuel cells. The electrocatalytic properties of 2D boron monochalcogenides are also investigated for catalyzing both oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). The calculated overpotentials for OER/ORR mechanism are found to be 0.92/1.09 for BS (1 T), 1.00/0.59 for BS (2 H), 0.96/1.05 for BSe (1 T), 0.92/0.85 for BSe (2 H), and 1.10/0.92 for BTe (1 T), which are close to benchmark catalysts. The ORR overpotential of BS (2H) is 0.59 V, near well-known catalyst Pt (0.45 V). Therefore, our investigations indicate that the family of 2D materials, boron monochalcogenides, are promising photocatalyst and electrocatalyst candidates for OER and ORR.
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40.
  • Mishra, Pushkar, et al. (författare)
  • Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field
  • 2020
  • Ingår i: International journal of hydrogen energy. - : PERGAMON-ELSEVIER SCIENCE LTD. - 0360-3199 .- 1879-3487. ; 45:22, s. 12384-12393
  • Tidskriftsartikel (refereegranskat)abstract
    • Hydrogen storage properties of co-functionalized 2D GaS monolayer have been systematically investigated by first-principles calculations. The strength of the binding energy of hydrogen (H-2) molecules to the pristine GaS surface shows the physisorption interactions. Co-functionalized GaS sheet by Li, Na, K and Ca atoms enhanced the capacity of binding energies of hydrogen and strength of hydrogen storage considerably. Besides, DFT calculations show that there is no structural deformation during H-2 desorption from cofunctionalized GaS surface. The binding energies of per H-2 molecules is found to be 0.077 eV for pristine GaS surface and 0.064 eV-0.37 eV with the co-functionalization of GaS surface. Additionally, in the presence of applied external electric field enhanced the strength of binding energies and it is found to be 0.09 eV/H-2 for pristine GaS case and 0.19 eV/H-2 to 0.38 eV/H-2 for co-functionalized GaS surface. Among the studied GaS monolayer is found to be the superior candidate for hydrogen storage purposes. The theoretical studies suggest that the electronic properties of the 2D GaS monolayer show the electrostatic behavior of hydrogen molecules which confirms by the interactions between adatoms and hydrogen molecules before and after hydrogen adsorption.
  •  
41.
  • Mishra, Pushkar, et al. (författare)
  • Excitonic effects in the optoelectronic properties of graphene-like BC monolayer
  • 2020
  • Ingår i: Optical materials (Amsterdam). - : Elsevier B.V.. - 0925-3467 .- 1873-1252. ; 110
  • Tidskriftsartikel (refereegranskat)abstract
    • The excitonic effects and optical properties in the graphene-like hexagonal boron carbide (BC) monolayer investigated by ab-initio many-body calculations using GW approximation plus Bethe-Salpeter equation (BSE) approach. BSE calculations have been carried out on the base of G0W0 to integrate excitonic effects. We obtained that the planar BC has direct band gap with metallic character of 3.18 eV. The investigated optical absorption spectrum is dominated by discrete excitonic peaks due to the excitonic states having a noticeably low binding energy of 0.16 eV. The formation of such bound excitons is attributed to enhance electron-hole interaction in low-dimensional materials. By examining the oscillator strength of excitons with imaginary dielectric constant, we confirmed the high accuracy of the calculation. The graphene-like planar BC monolayer exhibit significantly strong and broad optical absorption in the ultraviolet region, which make it a promising candidate for nanoelectronics and optoelectronic applications.
  •  
42.
  • Mishra, Pushkar, et al. (författare)
  • Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities
  • 2020
  • Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 127:18
  • Tidskriftsartikel (refereegranskat)abstract
    • In the present work, we have systematically investigated the structural, electronic, vibrational, and H2 storage properties of a layered 2H boron sulfide (2H-BS) monolayer using spin-polarized density functional theory (DFT). The pristine BS monolayer shows semiconducting behavior with an indirect bandgap of 2.83 eV. Spin-polarized DFT with van der Waals correction suggests that the pristine BS monolayer has weak binding strength with H2 molecules, but the binding energy can be significantly improved by alkali metal functionalization. A system energy study indicates the strong bonding of alkali metals with the BS monolayer. The Bader charge analysis also concludes that a considerable charge is transferred from the metal to the BS monolayer surface, which was further confirmed by the iso-surface charge density profile. All functionalized alkali metals form cations that can bond multiple H2 molecules with sufficient binding energies, which are excellent for H2 storage applications. An ideal range of adsorption energy and practicable desorption temperature promises the ability of the alkali metal functionalized BS monolayer as an efficient material for hydrogen storage.
  •  
43.
  • Mishra, Pushkar, et al. (författare)
  • Revealing the Veil of the Stability of Monolayer Boron Sulfide Upon Air and Humidity Exposure
  • 2020
  • Ingår i: DAE Solid State Physics Symposium 2019. - : AIP Publishing. - 9780735420250
  • Konferensbidrag (refereegranskat)abstract
    • Two-dimensional boron sulfide (BS) monolayer has made great progress in its extraordinary physical and chemical properties for potential applications over the last few years. While, the stability of its effective performance in humidity has drawn great attentions however, the particular mechanism has not yet been established. The effect of air and water on the structural properties of 20 BS monolayer have been carefully investigated based on density functional theory. Theoretical investigations show that the air and water adsorption energy on the 20 BS monolayer surface is about -0.22 eV, meanwhile air and water can easily sustain into the surface in the form of molecular state contributing to the huge inter space of BS monolayer because absorption energy is suitable for the surface. More importantly, there is no structural deformation in the presence of air and water environment while its slightly affected the electronic properties and optical absorption. The present work concretes a significant manner of understanding the effect on 20 BS monolayer under the air and humidity condition, which is the robust structure to avoid the penetration of water and air in the system.
  •  
44.
  • Mishra, Pushkar, et al. (författare)
  • Two-dimensional boron monochalcogenide monolayer for thermoelectric material
  • 2020
  • Ingår i: Sustainable Energy & Fuels. - : Royal Society of Chemistry. - 2398-4902. ; 4:5, s. 2363-2369
  • Tidskriftsartikel (refereegranskat)abstract
    • Monochalcogenide materials have outstanding potential for thermoelectric applications. In this paper, we have investigated the electronic structure, vibrational and transport properties of boron chalcogenide BX (X = S, Se, Te) materials. Electronic structure calculations show that each material has an indirect bandgap in the range of 2.92 eV to 1.53 eV. The presence of positive phonon frequencies shows the dynamic stability of the materials. We also calculated the mobility (m) and relaxation time (t) of all the materials. Additionally, as the 2D boron monochalcogenide BX (X = S, Se, Te) materials have superior carrier mobility, they have a small effective mass of electrons. The 1T and 2H phases of the BS monolayer have superior electron carrier mobilities of 11 903.07 and 11 651.61 cm(2) V-1 s(-1). We also found that for the low and mid-temperature range (200-450 K), all the materials have a high electronic figure of merit ZT(e) nearly equal to 1, with the exception of the BS 2H phase. The BSe 1T phase has high ZT(e) = 1.022, which is the maximum across all the materials. These theoretical investigations suggest that boron monochalcogenide BX (X = S, Se, Te) materials have promise for applications in high-performance thermoelectrics.
  •  
45.
  • Mishra, Shashank, et al. (författare)
  • Asymmetry-Induced Redistribution in Sn(IV)-Ti(IV) Hetero-Bimetallic Alkoxide Precursors and Its Impact on Thin-Film Deposition by Metal-Organic Chemical Vapor Deposition
  • 2022
  • Ingår i: Crystal Growth & Design. - : American Chemical Society (ACS). - 1528-7483 .- 1528-7505. ; 22:1, s. 54-59
  • Tidskriftsartikel (refereegranskat)abstract
    • With an aim to enhance the stability and volatility of the heterometallic derivative [SnCl4(mu-OEt)(2)Ti(OEt)(2)(HOEt)(2)] (A), obtained conveniently and quantitatively as a simple adduct formula from the equivalent reaction of commercially available SnCl4 and Ti(OEt)(4) in toluene/ethanol, its modification with 2,2,6,6-tetramethyl-3,5-heptanedione (thdH) is reported. The modified precursor [SnCl4(mu-OEt)(2)Ti(thd)(OEt)(HOEt)] (1), obtained from an equimolar reaction of A and thdH, is stable at room temperature but rearranges on heating into A and [SnCl4(mu-OEt)(2)Ti(thd)(2)] (2), as confirmed by vapor pressure measurements and density functional theory calculations. The heterometallic 2 can be obtained in excellent yield from the reaction of A and thdH in a 1:2 molar ratio and is stable in the solid and solution phase up to 200 degrees C. However, the asymmetric nature of its structure consisting of fragments of titanium beta-diketonate and tin chloride connected by bridging ethoxo groups leads to its breakdown into two homometallic components in the gas phase, leading to the deposition of tin-rich metal oxide films on the substrate.
  •  
46.
  • Mohanty, Ankita, et al. (författare)
  • Molecular insights to in vitro biocompatibility of endodontic Pulpotec with macrophages determined by oxidative stress and apoptosis
  • 2024
  • Ingår i: Biomedicine and Pharmacotherapy. - : Elsevier. - 0753-3322 .- 1950-6007. ; 176
  • Tidskriftsartikel (refereegranskat)abstract
    • Pulp therapy has been emerged as a one of the efficient therapies in the field of endodontics. Among different types of new endodontic materials, pulpotec has been materialized as a recognized material for vital pulp therapy. However, its efficacy has been challenged due to lack of information about its cellular biocompatibility. This study evaluates the mechanistic biocompatibility of pulpotec cement with macrophage cells (RAW 264.7) at cellular and molecular level. The biocompatibility was evaluated using experimental and computational techniques like MTT assay, oxidative stress analysis and apoptosis analysis through flow cytometry and fluorescent microscopy. The results showed concentration-dependent cytotoxicity of pulpotec cement extract to RAW 264.7 cells with an LC 50 of X/10 -X/20. The computational analysis depicted the molecular interaction of pulpotec cement extract components with metabolic proteins like Sod1 and p53. The study revealed the effects of Pulpotec cement's extract, showing a concentration-dependent induction of oxidative stress and apoptosis. These effects were due to influential structural and functional abnormalities in the Sod1 and p53 proteins, caused by their molecular interaction with internalized components of Pulpotec cement. The study provided a detailed view on the utility of Pulpotec in endodontic applications, highlighting its biomedical aspects.
  •  
47.
  • Murugesan, Chinnasamy, et al. (författare)
  • Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries
  • 2021
  • Ingår i: Nano Energy. - : Elsevier BV. - 2211-2855 .- 2211-3282. ; 89
  • Tidskriftsartikel (refereegranskat)abstract
    • Economic and efficient bifunctional electrocatalysts are pivotal in realization of rechargeable (hybrid) metal-air batteries. It is ideal to employ noble-metal free bifunctional electrocatalysts that are not selective towards oxygen evolution and reduction (OER and ORR) activities. This work unveils cobalt-based tetraphosphate K2Co(PO3)(4) as an economic bifunctional electrocatalyst acting as cathode for rechargeable hybrid sodium-air batteries. Auto combustion route led to the development of homogeneous, carbon-coated, spherical K2Co(PO3)(4) nanoparticles enabling active site exposure to incoming guest molecules (O-2, OH-). This monoclinic compound exhibited superior oxygen evolution activity with low overpotential (ca. 0.32 V) surpassing the commercial RuO2 catalyst. Tetraphosphate K2Co(PO3)(4) was successfully implemented in hybrid Na-air batteries delivering reversible cycling with roundtrip efficiency over 70%. DFT study revealed this catalytic activity stem from the most active and stable surface (001) and half-metallic nature of Co in K2Co(PO3)(4). Cobalt tetraphosphates can be harnessed to design low cost electrocatalysts for hybrid sodium-air batteries.
  •  
48.
  • Negi, Devendra, et al. (författare)
  • Coexisting commensurate and incommensurate charge ordered phases in CoO
  • 2021
  • Ingår i: Scientific Reports. - : Springer Nature. - 2045-2322. ; 11:1
  • Tidskriftsartikel (refereegranskat)abstract
    • The subtle interplay of strong electronic correlations in a distorted crystal lattice often leads to the evolution of novel emergent functionalities in the strongly correlated materials (SCM). Here, we unravel such unprecedented commensurate (COM) and incommensurate (ICOM) charge ordered (CO) phases at room temperature in a simple transition-metal mono-oxide, namely CoO. The electron diffraction pattern unveils a COM (q(1) = 1/2 (1, 1, (1) over bar) and ICOM (q(2) = 0.213(1, 1, (1) over bar)) periodic lattice distortion. Transmission electron microscopy (TEM) captures unidirectional and bidirectional stripe patterns of charge density modulations. The widespread phase singularities in the phase-field of the order parameter (OP) affirms the abundant topological disorder. Using, density functional theory (DFT) calculations, we demystify the underlying electronic mechanism. The DFT study shows that a cation disordering (Co1-x O, with x = 4.17%) stabilizes Jahn-Teller (JT) distortion and localized aliovalent Co3+ states in CoO. Therefore, the lattice distortion accompanied with mixed valence states (Co3+, Co2+) states introduces CO in CoO. Our findings offer an electronic paradigm to engineer CO to exploit the associated electronic functionalities in widely available transition-metal mono-oxides.
  •  
49.
  • Panda, Pritam Kumar, PhD Student, 1991-, et al. (författare)
  • Contact electrification through interfacial charge transfer : a mechanistic viewpoint on solid-liquid interfaces
  • 2022
  • Ingår i: Nanoscale Advances. - : Royal Society of Chemistry (RSC). - 2516-0230. ; 4:3, s. 884-893
  • Tidskriftsartikel (refereegranskat)abstract
    • Contact electrification (triboelectrification) has been a long-standing phenomenon for 2600 years. The scientific understanding of contact electrification (triboelectrification) remains un-unified as the term itself implies complex phenomena involving mechanical contact/sliding of two materials involving many physico-chemical processes. Recent experimental evidence suggests that electron transfer occurs in contact electrification between solids and liquids besides the traditional belief of ion adsorption. Here, we have illustrated the Density Functional Theory (DFT) formalism based on a first-principles theory coupled with temperature-dependent ab initio molecular dynamics to describe the phenomenon of interfacial charge transfer. The model captures charge transfer dynamics upon adsorption of different ions and molecules on AlN (001), GaN (001), and Si (001) surfaces, which reveals the influence of interfacial charge transfer and can predict charge transfer differences between materials. We have depicted the substantial difference in charge transfer between fluids and solids when different ions (ions that contribute to physiological pH variations in aqueous solutions, e.g., HCl for acidic pH, and NaOH for alkaline pH) are adsorbed on the surfaces. Moreover, a clear picture has been provided based on the electron localization function as conclusive evidence of contact electrification, which may shed light on solid-liquid interfaces.
  •  
50.
  • Pandey, Kavita, et al. (författare)
  • Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer
  • 2018
  • Ingår i: Nano Energy. - : ELSEVIER SCIENCE BV. - 2211-2855 .- 2211-3282. ; 45, s. 287-297
  • Tidskriftsartikel (refereegranskat)abstract
    • In the present article, the detailed analyses of interface properties and device performance of inorganic perovskite CaMnO3-based buffer layer hybrid perovskite solar cell have been undertaken. Analyses are based on ab initio simulations and macroscopic modelling. A thorough study of electronic and optical properties and interface charge dynamics revealed that CaMnO3 presents a better candidate for the electron transport material in thin film hole transporting material free hybrid perovskite solar cells with the planar architecture than the most common anatase TiO2. This result is founded on the more appropriate band gap and better band alignment with the hybrid perovskite, leading to the faster charge carrier mobility, improved charge transfer and reduced exciton recombination. The results from theoretical simulations are justified by the solar cell model, which explored the basic cell characteristics and parameters: open circuit voltage, short circuit current, fill factor and efficiency, as the functions of cell performance factors, like defect density, diffusion length, absorber layer thickness and band offset. Our model suggests an unoptimized device with a photo-conversion efficiency of almost 10% for the low defect concentrations under 10(15). With efficiency in the upper range for HTM free perovskite solar cells, we propose that the CaMnO3-based solar cell poses as an improvement upon the up to now most frequently used ones and provides important step toward their commercialisation.
  •  
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