Engineering van der Waals materials for advanced metaphotonics
The outstanding chemical and physical properties of 2D materials, together with their
atomically thin nature, make them ideal candidates for metaphotonic device integration and …
atomically thin nature, make them ideal candidates for metaphotonic device integration and …
Hydrogen storage in bilayer hexagonal boron nitride: a first-principles study
Using first-principles calculations, we report on the structural and electronic properties of
bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the …
bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the …
Enhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field
Lightweight two-dimensional materials are being studied for hydrogen storage applications
due to their large surface area. The characteristics of hydrogen adsorption on the h-BN …
due to their large surface area. The characteristics of hydrogen adsorption on the h-BN …
Lithium decorated 2D orthorhombic (o)-B 2 X 2 monolayers for hydrogen storage: first principles calculations
A Benaddi, A Elomrani, M Lamhani… - Sustainable Energy & …, 2024 - pubs.rsc.org
Over the last few years, scientists and researchers have shown significant interest in the
search for suitable two-dimensional (2D) materials that can store hydrogen efficiently …
search for suitable two-dimensional (2D) materials that can store hydrogen efficiently …
[HTML][HTML] Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study
The adsorption of gaseous molecules (CO 2, SO 2, and NO 2) on the BN bilayer has been
examined via density functional theory (DFT) simulations to determine the potential for gas …
examined via density functional theory (DFT) simulations to determine the potential for gas …
Strain enhances the electrical and photocatalytic properties of tetragonal boron nitride
A promising 2D material for photovoltaic (PV) applications is boron nitride. Tetragonal Boron
Nitride (t-BN) is the name of the revolutionary of 2D-material based on Boron Nitride. In this …
Nitride (t-BN) is the name of the revolutionary of 2D-material based on Boron Nitride. In this …
A Novel BN Polymorph in P4/mbm Phase with a (4,4) Nanotube
M Zhao, W Chen, W Wu, B Li - physica status solidi (b), 2022 - Wiley Online Library
Herein, based on density functional theory, a new boron nitride structure derived from
diamond is designed, and its stability is also proved. The new boron nitride structure is …
diamond is designed, and its stability is also proved. The new boron nitride structure is …
A method to restore the intrinsic dielectric functions of 2D materials in periodic calculations
G Yang, SP Gao - Nanoscale, 2021 - pubs.rsc.org
Previous calculations of the dielectric and optical properties of 2D materials often
overlooked or circumvented the influence of vacuum spacing introduced in periodic …
overlooked or circumvented the influence of vacuum spacing introduced in periodic …
Prediction of novel penta- (X = S, Se) monolayers as photocatalytic materials for water splitting by first principles calculations
In this paper, two-dimensional (2D) semiconductor Si 3 P 2 X (X= S, Se) monolayers with
pentagonal crystal structures called Penta-Si 3 P 2 X are systematically predicated …
pentagonal crystal structures called Penta-Si 3 P 2 X are systematically predicated …
CO2 capture and separation on the penta-BN2 monolayer with the assistance of charge/electric field
H Xiong, H Zhang, L Gan - Journal of Materials Science, 2021 - Springer
The efficient CO 2 capture, separation, storage and utilization have received increasing
attention to alleviate carbon emission and greenhouse effect. In this work, the first-principles …
attention to alleviate carbon emission and greenhouse effect. In this work, the first-principles …