2D materials and heterostructures for photocatalytic water-splitting: A theoretical perspective
Photocatalytic water-splitting for hydrogen generation by sunlight provides a new route to
address energy and environmental problems. In recent years, tremendous efforts have been …
address energy and environmental problems. In recent years, tremendous efforts have been …
First-principles insights into the spin-valley physics of strained transition metal dichalcogenides monolayers
Transition metal dichalcogenides (TMDCs) are ideal candidates to explore the manifestation
of spin-valley physics under external stimuli. In this study, we investigate the influence of …
of spin-valley physics under external stimuli. In this study, we investigate the influence of …
Electronic Properties of Zn2V(1–x)NbxN3 Alloys to Model Novel Materials for Light-Emitting Diodes
We propose the Zn2V (1–x) Nb x N3 alloy as a new promising material for optoelectronic
applications, in particular for light-emitting diodes (LEDs). We perform accurate electronic …
applications, in particular for light-emitting diodes (LEDs). We perform accurate electronic …
Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements
In this work, we report an ab initio investigation based on density functional theory of the
structural, energetic, and electronic properties of 2D layered chalcogenides compounds …
structural, energetic, and electronic properties of 2D layered chalcogenides compounds …
Optical absorption exhibits pseudo-direct band gap of wurtzite gallium phosphide
Definitive evidence for the direct band gap predicted for Wurtzite Gallium Phosphide (WZ
GaP) nanowires has remained elusive due to the lack of strong band-to-band luminescence …
GaP) nanowires has remained elusive due to the lack of strong band-to-band luminescence …
Negative thermal expansion coefficient of Al pnictides–A systematic realistic pressure-dependent lattice dynamical study
In weakly and strongly bonded semiconductors, the knowledge of accurate linear thermal
expansion coefficients α T and Grüneisen constants γ T play crucial roles for attaining the …
expansion coefficients α T and Grüneisen constants γ T play crucial roles for attaining the …
Strain-mediated bandgap engineering of straight and bent semiconductor nanowires
Accurate simulation of semiconductor nanowires (NWs) under strain is challenging,
especially for bent NWs. Here, we propose a simple yet efficient unit-cell model to simulate …
especially for bent NWs. Here, we propose a simple yet efficient unit-cell model to simulate …
CO2 Photoreduction via Quantum Tunneling: Thin TiO2-Coated GaP with Coherent Interface To Achieve Electron Tunneling
LF Li, YF Li, ZP Liu - ACS Catalysis, 2019 - ACS Publications
Photocatalysts for CO2 photoreduction such as GaP often suffer from poor stability due to a
high reduction environment as required for CO2 reduction, eg,− 1.9 V vs SCE to reach the …
high reduction environment as required for CO2 reduction, eg,− 1.9 V vs SCE to reach the …
DFT estimation of structural parameters and band gaps of III–V (GaP, AlP, InP, BP) and II–VI (BeX, MgX, CdX: XO, S, Se, Te) semiconductors
S Arora, DS Ahlawat, D Singh - Pramana, 2023 - Springer
In density functional theory (DFT)-based computational methods, electronic properties at
optimised atomic position and lattice constants are calculated for semiconducting materials …
optimised atomic position and lattice constants are calculated for semiconducting materials …
First-principles calculations of elastic and thermodynamic properties under hydrostatic pressure of cubic InNxP1-x ternary alloys
We present a first-principles study of the elastic and thermodynamic properties of the zinc-
blend (ZB) InN x P 1-x ternary alloy in the full range of 0≤ x≤ 1. Calculations were carried …
blend (ZB) InN x P 1-x ternary alloy in the full range of 0≤ x≤ 1. Calculations were carried …