2D materials and heterostructures for photocatalytic water-splitting: A theoretical perspective

G Wang, J Chang, W Tang, W Xie… - Journal of Physics D …, 2022 - iopscience.iop.org
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 …

Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides

F Zheng, X Xiao, J Xie, L Zhou, Y Li, H Dong - 2D Materials, 2022 - iopscience.iop.org
Abstract The two-dimensional (2D) metal nitrides (MNs), including group IIA nitrides, group
IIIA nitrides, nitride MXene and other transition metal nitrides (TMNs), exhibit unique …

Surface functionalization of penta-siligraphene monolayer for nanoelectronic, optoelectronic and photocatalytic water-splitting: a first-principles study

M Maymoun, S Oukahou, A Elomrani, M Lamhani… - Applied Surface …, 2022 - Elsevier
Herein, we have investigated theoretically using density functional theory the effect of
surface functionalization with hydrogen, fluorine and chlorine atoms on electronic and optic …

[HTML][HTML] First-principles calculations to investigate stability, electronic and optical properties of fluorinated MoSi2N4 monolayer

R Chen, D Chen, W Zhang - Results in Physics, 2021 - Elsevier
Based on first-principles calculations, variations in the stability as well as the electronic and
optical properties of fluorinated MoSi 2 N 4 (MoSi 2 N 4-F x, x= 0–16) were investigated …

Comparison of the electronic, optical and photocatalytic properties of MoSe2, InN, and MoSe2/InN heterostructure nanosheet-A first-principle study

R Sivasamy, F Quero, K Paredes-Gil, KM Batoo… - Materials Science in …, 2021 - Elsevier
Recently, investigation on two-dimensional (2D) metal dichalcogenides has attracted
significant attention owing to their impressive electronic structure and optical properties for …

InN/XS 2 (X= Zr, Hf) vdW heterojunctions: promising Z-scheme systems with high hydrogen evolution activity for photocatalytic water splitting

ZN Dai, Y Xu, WJ Yin, JN Wang - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Z-scheme van der Waals heterojunctions are very attractive photocatalysts attributed to their
excellent reduction and oxidation abilities. In this paper, we designed InN/XS2 (X= Zr, Hf) …

First-principles study on the electronic structures and magnetic properties of InN monolayer doped with Cr, Fe, and Ni

X Lin, Z Mao, S Dong, X Jian, R Han, P Wu - Physica E: Low-dimensional …, 2021 - Elsevier
The electronic structures and magnetic features of 3d transition metals (TM) Cr-, Fe-, Ni-
doped InN monolayers are studied by using density functional calculations. The results …

Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties

HA Huy, BT Nguyen‐Tat, DK Nguyen… - Advanced Theory …, 2023 - Wiley Online Library
In this work, the effects of point defects on the electronic and magnetic properties of PAs
monolayer are investigated. PAs monolayer is stable in a buckled hexagonal structure …

Highly anisotropic layered selenophosphate AgSbP2Se6: The electronic structure and optical properties by experimental measurements and first-principles …

TV Vu, AA Lavrentyev, BV Gabrelian, DD Vo, VI Sabov… - Chemical Physics, 2020 - Elsevier
The Bridgman method was firstly applied for growing high quality layered selenophosphate
AgSbP 2 Se 6 single crystals in practical size. The comparatively high hygroscopicity of …

Impact of the deposition temperature on the structural and electrical properties of inn films grown on self-standing diamond substrates by low-temperature ECR …

S Wang, F Qin, Y Bai, D Zhang, J Zhang - Coatings, 2020 - mdpi.com
The progress of InN semiconductors is still in its infancy compared to GaN-based devices
and materials. Herein, InN thin films were grown on self-standing diamond substrates using …