The outstanding chemical and physical properties of 2D materials, together with their
atomically thin nature, make them ideal candidates for metaphotonic device integration and …

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 …

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 …

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 …

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 …

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 …

Previous calculations of the dielectric and optical properties of 2D materials often
overlooked or circumvented the influence of vacuum spacing introduced in periodic …

Computational materials are pivotal in understanding various material classes and their
properties. They offer valuable insights for predicting novel structures and complementing …

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 …

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 …