A comprehensive investigation of the gas sensing potential of BeS monolayer has been
conducted using DFT calculations. Twelve common pollutant gases: NH3, NO2, NO, CO …

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 …

A Be 2 C monolayer, as a new direct band gap semiconductor, has good potential for use in
optoelectronic applications. In this article, the effects of different biaxial stresses and strains …

Using ab initio study, the structural, electronic and optical properties of α-InX (X= S, Se and
Te) are investigated under tensile and compressive strain conditions. The results illustrate …

Based on the density functional theory, electronic and optical properties of a monolayer
scandium nitride structure have been studied under different strain conditions. Our results …

In this paper, based on full potential density functional theory calculations, the electronic and
optical properties of aluminium and gallium phosphide (AlP and GaP) graphene-like …

Applying first-principles of Density Functional Theory, the current study aims to discover
optical, structural and electronic features of two-dimensional (2D) hexagonal structure of IV …

The structural, electronic and optical properties of graphene-like ZnX (X= O, S, Se and Te)
are investigated in the framework of the density functional theory. Calculating strain energy …

Band structure and optical spectrum of hexagonal and tetragonal ScN monolayers are
studied using density functional theory. More accurate and reliable mBJ-GGA method is …

Light-metal sulfides have attracted great attention due to the technological application as
energy storage devices. Combining first-principles calculations with structure searching …