| 1. |
- Bahti, Soukaina, et al.
(författare)
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Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers
- 2022
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier. - 1386-9477 .- 1873-1759. ; 142
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Tidskriftsartikel (refereegranskat)abstract
- Computational design of new two-dimensional materials constitutes an effective and promising approach in the development and exploration of a wide range of emerging applications such as optoelectronics, photocatalysis, energy storage, and conversion. Within the framework of this work, we systematically investigated for the first time, the structural, stability, optoelectronic, and pho-tocatalytic properties of new predicted Al(Ga, In)STe monolayers derived from Janus Aluminium mono-chalcogenides through Density Functional Theory and Ab-Initio molecular dynamic simulations. After a full optimization of both struc-tures, their dynamics and thermal stability was confirmed through the calculations of phonon spectrum and ab-initio molecular dynamics at a chosen temperature, respectively. Subsequently, the electronic and optical properties were explored and findings revealed that both monolayers exhibit a semiconducting characteristic with a direct and indirect electronic band gap of about 2.23 and 2.69 eV using HSE06 hybrid functional for AlGaSTe and AlInSTe monolayers, re-spectively. Furthermore, the optical absorption indicates a strong absorption of light in the range between 3 and 18 eV. More noticeably, Both Janus monolayers considered exhibiting a promising optical absorption in the visible wavelength region with an absorption coefficient greater than 105 cm−1. In addition, the photocatalytic properties of these structures were investigated by plotting the band edge positions straddle the reduction potential of H2 and the oxidation potential H2O. Based on our results, we conclude that both monolayers offer good thermodynamic stability allowing them to be processed experimentally and can be used as very appropriate candidates for optoelectronics and photocatalytic applications.
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| 2. |
- Banerjee, Amitava, et al.
(författare)
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Promise and reality of organic electrodes from materials design and charge storage perspective
- 2022
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry (RSC). - 2050-7488 .- 2050-7496. ; 10:29, s. 15215-15234
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Forskningsöversikt (refereegranskat)abstract
- Organic electrode materials are becoming increasingly important as they reduce the C-footprint as well as the production cost of currently used and studied rechargeable batteries. With increasing demand for high-energy-density devices, over the past few decades, various innovative new materials based on the fundamental structure-property relationships and molecular design have been explored to enable high-capacity next-generation battery chemistries. One critical dimension that catalyzes this study is the building up of an in-depth understanding of the structure-property relationship and mechanism of alkali ion batteries. In this review, we present a critical overview of the progress in the technical feasibility of organic battery electrodes for use in long-term and large-scale electrical energy-storage devices based on the materials designing, working mechanisms, performance, and battery safety. Specifically, we discuss the underlying alkali ion storage mechanisms in specific organic batteries, which could provide the designing requirements to overcome the limitations of organic batteries. We also discuss the promising future research directions in the field of alkali ion organic batteries, especially multivalent organic batteries along with monovalent alkali ion organic batteries.
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| 3. |
- Benhouria, Y., et al.
(författare)
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Carbides-anti-perovskites Mn3(Sn, Zn)C : Potential candidates for an application in magnetic refrigeration
- 2020
-
Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier BV. - 1386-9477 .- 1873-1759. ; 124
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Tidskriftsartikel (refereegranskat)abstract
- In the present study, the combination of the First-principles density functional theory (DFT) calculations and Monte Carlo (MC) methods are investigated on the structural, magneto-electronic and magneto-caloric properties of the anti-perovskite carbides Mn3XC with X = Sn, Zn. Firstly, the electronic band structure and total/partial density of state of both Mn3SnC and Mn3ZnC are computed and compared to other theoretical and experimental works. Our results reveal that both Mn3SnC and Mn3ZnC structures exhibit a metallic behavior and the valence (VB) and conduction (CB) bands overlap considerably. Additionally, the magnetic and magneto-caloric properties including heat capacity (C), the entropy change (ΔS), adiabatic temperature (ΔT) and the refrigerant capacity (RC) were studied under the magnetic field ranging between 0 and 5 T for both anti-perovskites. Our findings suggest that both anti-perovskite carbide (Mn3SnC and Mn3ZnC) can act as an effective substrate for magnetic refrigeration.
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| 4. |
- Haman, Zakaryae, et al.
(författare)
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Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications
- 2021
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Ingår i: Applied Surface Science. - : Elsevier BV. - 0169-4332 .- 1873-5584. ; 556
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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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| 5. |
- Haman, Zakaryae, et al.
(författare)
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Janus Aluminum Oxysulfide Al2OS : A promising 2D direct semiconductor photocatalyst with strong visible light harvesting
- 2022
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Ingår i: Applied Surface Science. - : Elsevier. - 0169-4332 .- 1873-5584. ; 589
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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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| 6. |
- Haman, Zakaryae, et al.
(författare)
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Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides
- 2023
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Ingår i: Journal of Physics. - : IOP Publishing. - 2515-7655. ; 5:3
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Tidskriftsartikel (refereegranskat)abstract
- Through a density functional theory-driven survey, a comprehensive investigation of two-dimensional (2D) Janus aluminum-based monochalcogenides (Al2XY with X/Y = S, Se, and Te) has been performed within this study. To begin with, it is established that the examined phase, in which the Al-atoms are located at the two inner planes while the (S, Se, and Te)-atoms occupy the two outer planes in the unit cell, are energetically, mechanically, dynamically, and thermally stable. To address the electronic and optical properties, the hybrid function HSE06 has been employed. It is at first revealed that all three monolayers display a semiconducting nature with an indirect band gap ranging from 1.82 to 2.79 eV with a refractive index greater than 1.5, which implies that they would be transparent materials. Furthermore, the monolayers feature strong absorption spectra of around 10(5) cm(-1) within the visible and ultraviolet regions, suggesting their potential use in optoelectronic devices. Concerning the photocatalytic performance, the conduction band-edge positions straddle the hydrogen evolution reaction redox level. Also, it is observed that the computed Gibbs free energy is around 1.15 eV, which is lower and comparable to some recently reported 2D-based Janus monolayers. Additionally, the thermoelectric properties are further investigated and found to offer a large thermal power as well as a high figure of merit (ZT) around 1.03. The aforementioned results strongly suggest that the 2D Janus Al-based monochalcogenide exhibits suitable characteristics as a potential material for high-performance optoelectronic and thermoelectric applications.
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| 7. |
- Khossossi, Nabil, et al.
(författare)
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Ab initio study of a 2D h-BAs monolayer : a promising anode material for alkali-metal ion batteries
- 2019
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 21:33, s. 18328-18337
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Tidskriftsartikel (refereegranskat)abstract
- The selection of a suitable two dimensional anode material is one of the key steps in the development of alkali metal ion batteries to achieve superior performance with an ultrahigh rate of charging/discharging capability. Here, we have used state of the art density functional theory (DFT) to explore the feasibility of two dimensional (2D) honeycomb boron arsenide (h-BAs) as a potential anode for alkali-metal (Li/Na/K)-ion batteries. The structural and dynamic stability has been confirmed from the formation energy and the non-negative phonon frequency. The h-BAs monolayer exhibits negative adsorption-energy values of -0.422, -0.321 and -0.814 eV, for the Li, Na, and K-ions, respectively. Subsequently, during the charging process the adsorption-energy increases considerably without an energy-barrier when any of the A-atoms achieve a crucial distance (similar to 8 angstrom). In addition, it has been observed that insertion of the mono alkali metal atom into the h-BAs surface results in the semi-conducting nature of the monolayer being transformed into a metallic-state. The low energy barriers for Li (0.522 eV), Na (0.248), and K (0.204 eV) active ion migration imply high diffusion over the h-BAs surface, hence suggesting it has a high charge/discharge capability. Moreover, we have obtained low average operating voltages of 0.49 V (Li), 0.35 V (Na) and 0.26 V (K) and high theoretical capacities of 522.08 mA h g(-1) (for Li and Na) and 209.46 mA h g(-1) (for K) in this study. The aforementioned findings indicate that a h-BAs monolayer could be a promising anode material in the search for low cost and high performance alkali metal ion batteries.
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| 8. |
- Khossossi, Nabil, et al.
(författare)
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Exploring the Possibility of beta-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries
- 2020
-
Ingår i: Advanced Theory and Simulations. - : Wiley-VCH Verlag. - 2513-0390. ; 3:8
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Tidskriftsartikel (refereegranskat)abstract
- Graphite anode have shown commercial success for over two decades, since the start of their use in commercial Li-ion batteries, due to their high practical specific capacity, conductivity, and low lithiation potential. Graphite is to a large extent thermodynamically unfavorable for sodium-ion intercalation and thus limits advancement in Na-ion batteries. In this work, a beta-phase arsenic-phosphorus monolayer is studied, which has recently been predicted to have semiconducting behavior and to be dynamically stable. First-principles calculations based on density functional theory are used to explore the role of beta-AsP monolayer as a negative electrode for Na-ion batteries. Cohesive energy, phonon spectrum, and molecule dynamics simulations confirm the thermodynamic stability and the possibility of experimentally synthesizing this material. The Na-ion adsorption-energies are found to be high (>-1.2 eV) on both sides (As- and P-side). The ultra-fast energy barriers for Na (0.046/0.053 V) over both sides imply high diffusion of Na-ions on the surfaces of beta-AsP. During the evaluation of Na-ion anode performance, the fully sodiated state is found to be Na2AsP, which yields a high theoretical-specific capacity of 506.16 mAh g(-1)and low average sodiation potential of 0.43 V versus Na/Na+.
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| 9. |
- Khossossi, Nabil, et al.
(författare)
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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
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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.
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| 10. |
- Khossossi, Nabil, et al.
(författare)
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High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus
- 2021
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Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 4:8, s. 7900-7910
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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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| 11. |
- Khossossi, Nabil, et al.
(författare)
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Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide
- 2020
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Ingår i: Sustainable Energy & Fuels. - : Royal Society of Chemistry (RSC). - 2398-4902. ; 4:9, s. 4538-4546
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Solid-state systems serve as a candidate for clean energy applications driven by current technological demands. In this effort, density functional theory (DFT) has become a valuable asset to investigate the intrinsic electronic properties and holds a substantial promise for guiding the discovery of new materials. Herein, we have investigated the Li and Na decorated 2D boron phosphide (BP) monolayer as a potential candidate for hydrogen storage due to its lightweight and structural stability. Li and Na adatoms prefer to adsorb at the center of the hexagon with the binding energies 0.36 and 0.26 eV, respectively. The thermodynamic stabilities of BP monolayer in cases of 4Li@BP and 4Na@BP systems were evaluated at room temperature using ab initio molecular dynamics (AIMD) simulations. The study of the electronic structure revealed that the semiconducting BP sheets become metallic after the adatom adsorption. It was found that the dispersed Li and Na atoms on the monolayer surface significantly increase both the hydrogen binding energies and the hydrogen storage capacities. With one-sided coverage of Li and Na atoms, four H2 molecules were adsorbed with a gravimetric capacity of 4.917 and 4.558 wt%, respectively. For double-sided adatom coverage, a total of 16H2 molecules was captured around 4Li@BP and 4Na@BP complex with a gravimetric capacity of 7.402 and 6.446 wt%, respectively. These results suggest that boron phosphide (BP) can act as an effective substrate for H2 storage by carefully engineering it with metal decoration.
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| 12. |
- Khossossi, Nabil, et al.
(författare)
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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
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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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| 13. |
- Khossossi, Nabil, et al.
(författare)
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Recent progress of defect chemistry on 2D materials for advanced battery anodes
- 2020
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Ingår i: Chemistry - An Asian Journal. - : Wiley. - 1861-4728 .- 1861-471X. ; 15:21, s. 3390-3404
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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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| 14. |
- Khossossi, Nabil, et al.
(författare)
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Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries
- 2022
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Ingår i: Nano Energy. - : Elsevier. - 2211-2855 .- 2211-3282. ; 96
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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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| 15. |
- Khossossi, Nabil, et al.
(författare)
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Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer
- 2022
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Ingår i: Energy Technology. - : John Wiley & Sons. - 2194-4288 .- 2194-4296. ; 10:10
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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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| 16. |
- Khossossi, Nabil, et al.
(författare)
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Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries
- 2021
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Ingår i: Journal of Power Sources. - : Elsevier B.V.. - 0378-7753 .- 1873-2755. ; 485
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Tidskriftsartikel (refereegranskat)abstract
- Development of high capacity anode materials is one of the essential strategies for next-generation high-performance Li/Na-ion batteries. Rational design, using density functional theory, can expedite the discovery of these anode materials. Here, we propose a new anode material, germanium carbide, g-GeC, for Li/Na-ion batteries. Our results show that g-GeC possesses both benefits of the high stability of graphene and the strong interaction between Li/Na and germanene. The single-layer germanium carbide, g-GeC, can be lithiated/sodiated on both sides yielding Li2GeC and Na2GeC with a storage capacity as high as 633 mA h/g. Besides germagraphene's 2D honeycomb structure, fast charge transfer, and high (Li/Na)-ion diffusion and negligible volume change further enhance the anode performance. These findings provide valuable insights into the electronic characteristics of newly predicted 2D g-GeC nanomaterial as a promising anode for (Li/Na)-ion batteries.
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| 17. |
- Khossossi, Nabil, et al.
(författare)
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Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries
- 2024
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Ingår i: Chemical Engineering Journal. - : Elsevier. - 1385-8947 .- 1873-3212. ; 479
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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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| 18. |
- Kibbou, Moussa, et al.
(författare)
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Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cells
- 2023
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Ingår i: Materials Chemistry and Physics. - : Elsevier. - 0254-0584 .- 1879-3312. ; 294
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Tidskriftsartikel (refereegranskat)abstract
- Owing to their ecological integrity, non-toxicity, and outstanding performances, Double-Halide perovskites have been vigorously promoted as sustainable alternatives for thermoelectric and photovoltaic applications. In this context, we have systematically explored the structural and mechanical strength characteristics of Cs2AgGa(Cl,Br)6 materials through the tolerance factor analyses and Born stability criteria. Subsequently, a detailed study of their electronic, optical, and thermoelectric properties has been performed. As results,
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| 19. |
- Kibbou, M., et al.
(författare)
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Cs2InGaX6 (X=Cl, Br, or I) : Emergent Inorganic Halide Double Perovskites with enhanced optoelectronic characteristics
- 2021
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Ingår i: Current applied physics. - : Elsevier BV. - 1567-1739 .- 1878-1675. ; 21, s. 50-57
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Tidskriftsartikel (refereegranskat)abstract
- During the last decade, Inorganic Halide Double Perovskite materials have attracted widespread interest as a promising eco-friendly and non-toxic alternative to lead based hybrid halide organic–inorganic perovskites materials, with outstanding Stability, Structural and electronic properties. In this study, First-Principles density functional theory (DFT) calculations were performed on the structural, stability, electronic and optical properties of the transition metal-based double perovskites materials Cs2InGaX6 (X = Cl, Br, or I). Our results reveal that all these materials exhibit excellent thermodynamic and structural stability owing to their negative formation energies and Goldsmith's factors. It is also observed that Cs2InGaCl6, Cs2InGaBr6, and Cs2InGaI6 materials exhibit band gaps calculated by different functional (GGA-PBE and TB-mpj) in visible-range between 0.89 and 3.24 eV. Furthermore, the computed optical properties reveal strong absorption in UV, visible, and IR range with high optical conductivity and low reflectivity. These obtained results predict that the three transition metal-based double perovskites materials carries promising application in nano-electronic and optoelectronic device applications and can be considered as photovoltaic absorber materials.
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| 20. |
- Kibbou, Moussa, et al.
(författare)
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Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications
- 2022
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Ingår i: Journal of Solid State Chemistry. - : Elsevier. - 0022-4596 .- 1095-726X. ; 312
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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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| 21. |
- Luft Cardoso, Günther, et al.
(författare)
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Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier
- 2021
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Ingår i: International journal of hydrogen energy. - : Elsevier. - 0360-3199 .- 1879-3487. ; 46:39, s. 20586-20593
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Tidskriftsartikel (refereegranskat)abstract
- In this work we have carried out extensive Density Functional Theory (DFT) and ab-initio Molecular Dynamics (AIMD) simulations to study the structural and electronic properties, thermal stability, and the adsorption/desorption processes of hydrogen H2 molecules on Lithium (Li) functionalized one-dimensional boron phosphide nanotubes (BPNTs), for possible use as materials of H2-storage media. Our results show that Li atoms can be adsorbed on the hollow sites of (7,7)-BPNT with binding energy ranging from 1.69 eV, for one Li, to 1.65 eV/Li for 14 Li atoms adsorbed on (7,7)-BPNT. These large energies of Li prevent the formation of clusters on the nanotube sidewall. The investigation of the electronic behavior showed that (7.7)-BPNT semiconductor turns metallic upon the Li-adsorption. Furthermore, the average binding energy of H2-molecules adsorbed on nLi@BPNT(mH2) systems (with n = 1, 2, 4, 6, 8, 14 and m = 1, 2, 3, 4, with m the number of H2 for each Li) lies within a range of 0.13–0.20 eV/H2 which is compatible to the required range for adsorption/desorption of H2-molecules at room conditions. A H2-storage gravimetric capacity up to 4.63% was found for 14Li@BPNT(4H2) system. In addition, AIMD simulation strongly indicates that given adequate monitoring of the temperature, the charge/release process of H2-molecules can be controlled. Our findings suggest that Li-functionalized (7,7) boron phosphide nanotubes can provide a valuable underlying material for H2-storage technologies and therefore must certainly be the subject of further experimental exploration.
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| 22. |
- Singh, Deobrat, et al.
(författare)
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2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications
- 2022
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Ingår i: Materials Today Advances. - : Elsevier. - 2590-0498. ; 14
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Tidskriftsartikel (refereegranskat)abstract
- Motivated by the successful synthesis of 2D C2F diamanes [Bakharev, P.V. et al., Nat. Nanotechnol. 15, 59-66 (2020)], we have systematically investigated the structural stability, in-plane mechanical, optoelectronic, photocatalytic, piezoelectric, and thermoelectric properties of non-Janus and Janus diamanes monolayers named as C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl. The structural stability is confirmed by cohesive energy, phonon dispersion spectra, and mechanical properties. The electronic properties has been calculated by HSE06 functional and the band gap are found to be 3.85, 5.64, 2.32, 4.16, 0.73 and 1.91 eV for C-2H, C2F, C2Cl, C4HF, C4HCl and C4FCl, respectively. The hydrogen-containing non-Janus and Janus diamanes monolayers have a higher negative Poisson's ratio (NPR) and therefore are good auxetic materials. From the Poisson's ratio and Young's modulus of each configuration of non-Janus and Janus diamanes monolayer, anisotropic behavior was displayed. From the optical properties calculations, the refractive index values are around 1.5, which means that it will be a transparent monolayered materials. Also, C2Cl, C4HCl and C4FCl monolayers displayed high absorption spectra with an order of 105 cm(-1) in the visible region, which shows great applications in optoelectronic devices. Additionally, the valence and conduction band-edge positions of 2D Janus and non-Janus diamanes of C2H, C2F, and C2Cl and C4HF monolayers have to straddle the redox potentials of water. It means that the photogenerated electrons and holes are sufficient to drive the overall water splitting. Whereas non-Janus diamanes C4HCl, and C4FCl monolayers displayed only water oxidation. The investigated in-plane piezoelectric coefficient has larger in non-Janus diamanes C4HF, C4HCl, and C4FCl monolayers. Therefore, it is very useful in the field of piezoelectric applications. From the thermoelectric properties, the non-Janus and Janus diamanes monolayers have great thermoelectric efficiency and were found to be 10.52 and 10.63% for C2H and C2F, respectively. Our results demonstrate the new class of 2D carbon-based monolayers has good auxetic materials as well as a wide range of applications in optoelectronics, piezoelectric, and thermoelectric fields. (C)& nbsp;2022 The Authors. Published by Elsevier Ltd.& nbsp;
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| 23. |
- Singh, Deobrat, et al.
(författare)
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Harnessing the unique properties of MXenes for advanced rechargeable batteries
- 2021
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Ingår i: JPhys Energy. - : IOP Publishing. - 2515-7655. ; 3:1
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Forskningsöversikt (refereegranskat)abstract
- In recent years, two-dimensional MXenes have been emerged as potential electrode materials for rechargeable batteries due to their unique properties such as exceptional safety, significant interlayer spacing, environmental flexibility, large surface area, high electrical conductivity, and excellent thermal stability. This review examined all of the recent advances in the field of MXenes and their composites (hybrid structures), which are found to be useful for the electrochemical applications of advanced rechargeable batteries. The main focus of this review is on metal-ion batteries and lithium-sulfur (Li-S) batteries. It is intended to show that the combination of recent improvements in the synthesis and characterization, greater control of the interlayer distance, and new MXene composites, together serve as an emerging and potential way for energy storage applications.
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| 24. |
- Singh, Deobrat, et al.
(författare)
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Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials
- 2020
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Ingår i: Catalysis Science & Technology. - : ROYAL SOC CHEMISTRY. - 2044-4753 .- 2044-4761. ; 10:10, s. 3279-3289
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Tidskriftsartikel (refereegranskat)abstract
- The present work systematically investigates the structural, electronic, and optical properties of a MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS2 and Si2BN heterostructures are computed in detail. We observed that the positions of the valence and conduction band edges of MoS2 and Si2BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra. Furthermore, the charge density difference profile and Bader charge analysis indicated that the internal electric field would facilitate the separation of electron-hole (e(-)/h(+)) pairs at the MoS2/Si2BN interface and restrain the carrier recombination. This work provides an insightful understanding about the physical mechanism for the better photocatalytic performance of this new material system and offers adequate instructions for fabricating superior Si2BN-based heterostructure photocatalysts.
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| 25. |
- Singh, Deobrat, et al.
(författare)
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Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence
- 2021
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Ingår i: Catalysis Today. - : Elsevier BV. - 0920-5861 .- 1873-4308. ; 189, s. 189-195
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Tidskriftsartikel (refereegranskat)abstract
- Modeling the 2D Van der Waals (vdW) heterostructure photocatalysts is an effective way to take advantage of solar energy and suppressing the fast recombination rate of photo-generated charge carriers. In the present work, we have systematically investigated the electronic, optical and photocatalytic properties of the GaS/BTe vdW heterostructure under an applied external electric field using first-principles calculations. Our results reveal that the GaS/BTe vdW heterostructure has an indirect band gap of 1.06/1.59 eV with PBE/HSE06 functional without electric field. The results also imply that electrons are likely to transfer from GaS to BTe monolayer due to the deeper potential of BTe monolayer. The GaS/BTe vdW system forms a type-II band alignment and established a large electric field at the interface, controlling to effective separation of the electron–hole pairs. Also, the transverse external electric considerably changes the band gap and transform from type-II to type-I and type-III band alignments. The GaS/BTe vdW heterostructure, also enhanced the optical absorption as compared to pristine GaS and BTe monolayer. Furthermore, the (−)ve electric field significantly increases the optical absorption spectrum in infrared (IR) to visible region, while the (+)ve electric field enhances the optical absorption coefficients in visible to ultraviolet (UV) region. The external transverse electric field enhances the hydrogen evolution reaction (HER) activity on the 2D vdW heterostructure. These obtained results predict that the 2D GaS/BTe vdW heterostructures carry potential applications to enhancing the photocatalytic performance under visible light irradiation.
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| 26. |
- Singh, Deobrat, et al.
(författare)
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Stability of and conduction in single-walled Si2BN nanotubes
- 2022
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Ingår i: Physical Review Materials. - : American Physical Society. - 2475-9953. ; 6:11
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Tidskriftsartikel (refereegranskat)abstract
- We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and conduction. The structure is similar to carbon NTs and hexagonal boron-nitride (hBN) NTs and we consider both armchair and zigzag Si2BN configurations with varying diameters. The stability of these Si2BN NTs is confirmed by first-principles molecular dynamics calculations, by exothermal formation, an absence of imaginary modes in the phonon spectra. Also, we find the nature of conduction varies from semiconducting over semimetallic to metallic, reflecting differences in armchair/zigzag-type structures, curvature effects, and the effect of quantum confinement. We present a detailed characterization of how these properties lead to differences in both the bonding nature and electronic structures.
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