Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications
This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-
like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional …
like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional …
BeS decorated with alkali-metal atom for outstanding and reversible hydrogen storage: A DFT study
W Xu, Y Zhou, S Yang, G Lei, W Xie, M Xu… - International Journal of …, 2024 - Elsevier
The potential for decorating single Li, Na, or K atoms onto BeS monolayers and their
subsequent hydrogen storage performance were investigated using first-principle density …
subsequent hydrogen storage performance were investigated using first-principle density …
Metal (Ni, Pd, and Pt)-Doped BS Monolayers as a Gas Sensor upon Vented Gases in Lithium-Ion Batteries: A First-Principles Study
M Li, XF Wang - Langmuir, 2024 - ACS Publications
Real-time monitoring of the vented gases emitted by the thermal runaway of lithium-ion
batteries (LIBs) is of great significance to the normal use of LIBs. We study systematically the …
batteries (LIBs) is of great significance to the normal use of LIBs. We study systematically the …
Exploring the electronic, dynamic, thermal and optical properties of novel XS (X= Be, Mg, Ca and Sr) monolayer: A first-principles study
BJ Abdullah, NR Abdullah - Chemical Physics Letters, 2024 - Elsevier
The electronic structure, dynamic, thermal, and optical characteristics of a hexagonal pure
XS (where X= Be, Mg, Ca and Sr) monolayer are studied using DFT. These monolayers are …
XS (where X= Be, Mg, Ca and Sr) monolayer are studied using DFT. These monolayers are …
First-principles study of the oxidation susceptibility of WS 2, WSe 2, and WTe 2 monolayers
The environmental stability of two-dimensional (2D) transition metal dichalcogenide
monolayers is of great importance for their applications in electronic, photonic, and energy …
monolayers is of great importance for their applications in electronic, photonic, and energy …
High-performance type II WSOx/WS2-based heterojunction photodetectors
Y Ding, S Fang, H Zhou, J Qi, J Fan, R Zhang… - Applied Surface …, 2025 - Elsevier
Van der Waals heterojunctions (vdWHs) have garnered significant attention for their
promising applications in optoelectronics, attributed to their exceptional physical attributes …
promising applications in optoelectronics, attributed to their exceptional physical attributes …
High capacity CO₂ capture by α-BeH₂ nanosheet through charge modulation: A first-principles study
A Naderizadeh, H Kahnouji, R Rahimi… - Materials Science in …, 2025 - Elsevier
The increasing concern regarding elevated atmospheric CO₂ levels and their
environmental impact is driving the development of advanced materials and technologies for …
environmental impact is driving the development of advanced materials and technologies for …
Theoretical insights into the structural, electronic and gas-sensing properties of Sc-decorated black phosphorus via strain engineering
H Chen, L Wen, Z Chen, H Jiang, H Zeng - Chemical Physics Letters, 2024 - Elsevier
Structural and electronic properties of Sc-decorated black phosphorus (SP) and its gas
sensing for NO molecule were investigated using density functional theory with the …
sensing for NO molecule were investigated using density functional theory with the …
2D-GeP3 as an exemplary prospect for NO sensing: unveiling highly sensitive and selective at room temperature
Abstract Novel two-dimensional (2D) materials have garnered significant attention for
constructing ultra-sensitive gas sensors. This study explores the potential of a novel 2D-GeP …
constructing ultra-sensitive gas sensors. This study explores the potential of a novel 2D-GeP …