| 1. |
|
|
| 2. |
- Tabiri, S, et al.
(författare)
-
- 2021
-
swepub:Mat__t
|
|
| 3. |
- Bravo, L, et al.
(författare)
-
- 2021
-
swepub:Mat__t
|
|
| 4. |
- Glasbey, JC, et al.
(författare)
-
- 2021
-
swepub:Mat__t
|
|
| 5. |
|
|
| 6. |
- Bhuyan, Prabal Dev, et al.
(författare)
-
Metallic one-dimensional heterostructure for gas molecule sensing
- 2021
-
Ingår i: Scientific Reports. - : Springer Nature. - 2045-2322. ; 11:1
-
Tidskriftsartikel (refereegranskat)abstract
- We have investigated a new metallic core-shell nanowire (NW) geometry of that could be obtained experimentally, that is silicon (Si) and germanium (Ge) NWs with cores constituted by group-10 elements palladium (Pd) and platinum (Pt). These NWs are optimized with two different diameters of 1.5 angstrom and 2.5 angstrom. The nanowires having diameter of 1.5 angstrom show semi-metallic nature with GGA-PBE calculation and metallic nature while spin orbit interaction (SOC) is included. The quantum conductance of the NWs increases with the diameter of the nanowire. We have investigated current-voltage (IV) characteristics for the considered NWs. It has been found that current values in accordance with applied voltage show strong dependence on the diameter of the NWs. The optical study of the NWs shows that absorption co-efficient peak moves to lower energies; due to quantum confinement effect. Furthermore, we have extensively studied optical response of Pd and Pt based core-shell NWs in O-2 and CO2 environment. Our study on Si and Ge based metallic core/shell NW show a comprehensive picture as possible electron connector in future nano-electronic devices as well as nano gas detector for detecting O-2 gas.
|
|
| 7. |
- Lakhani, Krupa, et al.
(författare)
-
Dissociation of air pollutants on the uniform surface of pentagonal BeP2
- 2021
-
Ingår i: Applied Surface Science. - : Elsevier. - 0169-4332 .- 1873-5584. ; 570
-
Tidskriftsartikel (refereegranskat)abstract
- In this present work, the investigation was carried out using density functional theory (DFT) for the dissociation of noxious gas molecules such as carbon and nitrogen-based molecules (CO, CO2, N-2, NH3, NO, and NO2) on a pentagonal two-dimensional beryllium diphosphide (BeP2). The pentagonal BeP2 monolayer has a similar band structure as graphene. Here, some carbon and nitrogen-based noxious gases such as CO, CO2, N-2, NH3, NO, and NO2 with Van der Waals (vdW) interaction behave like physisorbed, while strong covalent (Be-O) interactions of O-2 on BeP2 formed chemisorption. Due to the chemisorption of O-2 gas molecules, the bandgap at Dirac point at P-site on BeP2 opens. While CO, CO2, N-2, NO, and NO2 are dissociated at the C-site, only CO, N-2, and NO are dissociated at the P-site. Beryllium diphosphide's band-gap shifts resulting from interactions with CO, N-2, and O-2 molecules are just 6%, 12.1%, and 22.2%, respectively, meaning that the BeP2 material has a moderate and high sensitivity towards CO, N-2, and O-2 molecules. BeP2 appears to be a potential catalyst for the dissociation of CO, CO2, N-2, NO, NO2, and O-2 gas molecules, which is even more interesting.
|
|
| 8. |
- Raval, Dhara, et al.
(författare)
-
Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer
- 2021
-
Ingår i: Journal of Materials Science. - : Springer Nature. - 0022-2461 .- 1573-4803. ; 56, s. 3846-3860
-
Tidskriftsartikel (refereegranskat)abstract
- In this study, we have examined the geometrical, electronic and optical properties of penta-PdX2 (X = As,P) using density functional calculation. The electronic structure calculations show that the penta-PdAs2 and PdP2 are semiconductors with direct band gaps of 0.34 eV and 0.30 eV, respectively. The dynamical stability of penta-PdX2 monolayer is proved by the absence of imaginary frequencies in the phonon dispersion curve. By applying a biaxial strain (for PdAs2: - 6% to + 6% and for PdP2: - 5.5% to + 5.5%) on the monolayer, the effective mass and band edges are tuned effectively. Remarkably, the range of penta-PdX2 carrier mobility was obtained in an extremely high order of 10(5) cm(2) V-1 s(-1) for holes and 10(4) cm(2) V-1 s(-1) for electrons. The optical properties of penta-PdX2 were also strained-tunable and exhibit outstanding absorption of infrared, visible and ultraviolet light. More importantly, the band edges alignment has tunable with implemented external electric field (V/angstrom) along the z-direction. Our work would stimulate the fabrication of penta-PdX2 monolayer, and it is envisioned that it is an appropriate future candidate for optoelectronic and ultra-fast electronic applications.
|
|
| 9. |
- Singh, Deobrat, et al.
(författare)
-
Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries
- 2021
-
Ingår i: Energy & Fuels. - : American Chemical Society (ACS). - 0887-0624 .- 1520-5029. ; 35:10, s. 9001-9009
-
Tidskriftsartikel (refereegranskat)abstract
- In a quest to mitigate the undesirable shuttling effect that hampers the performance of Li-S batteries, we adopted first-principles calculations to study the anchoring mechanism of lithium polysulfides on antimonene phases, i.e., alpha-Sb and beta-Sb. The anchoring mechanisms of LiPSs on alpha-Sb and beta-Sb were studied through calculations of binding energy, charge transfer, and vertical binding distances from the monolayer to LiPSs. The results indicated that pristine alpha-Sb and beta-Sb showed significant physisorption/chemisorption interactions toward LiPSs due to the considerable E-b, values (0.71-1.68 and 0.96-2.07 eV, respectively). Meanwhile, with single Sb vacancy, the binding strength was enhanced (0.83-2.91 eV) for the beta-Sb monolayer. Furthermore, we substituted the Sb atom with the Sn/Te atom and found stronger E-b (1.32 5.69 and 0.45-4.81 eV). All these bindings of LiPSs were much stronger than their interactions with those of electrolytes (DME/DOL) (E-b values: 0.20-1.16 and 0.17-1.07 eV). Also, we investigated the redistribution of electrons and the influence of electronic states near the Fermi level in DOS for LiPSs on alpha-Sb and beta-Sb. Our findings suggest that pristine and defected beta-Sb monolayers could be an excellent anchoring material for Li-S batteries.
|
|
| 10. |
- Singh, Deobrat, et al.
(författare)
-
Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu-4 systems through CO2 hydrogenation
- 2021
-
Ingår i: Sustainable Energy & Fuels. - : Royal Society of Chemistry (RSC). - 2398-4902. ; 5:2, s. 564-574
-
Tidskriftsartikel (refereegranskat)abstract
- The decoration of a copper cluster on the anatase phase of a (101)-TiO2 surface to increase the reduction of CO2 has gained significant interest and potential to trigger sustainable solar-fuel-based economy. In the present work, we studied a heterogeneous surface for the reduction of CO2, which can produce various organic compounds such as formic acid, formaldehyde, methanol, ethanol, and methane. The density functional theory calculations were employed to study the formation of formaldehyde and methanol from CO(2)via hydrogenation by H-2 on a Cu catalyst. The copper cluster is a unique catalyst for charge separation and conversion into important organic compounds. Theoretical investigations suggest that these organic compounds can be used as feedstock or be converted into solar fuel.
|
|
