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 …

In this work, the sensitivity and reactivity of graphene like 2D nanosheets such as BNNS,
AlNNS, GaNNS and InNNS towards ciclopirox (CPX), 5-fluorouracil (5-FU) and nitrosourea …

Recently, a MoSi2N4 monolayer has been successfully synthesized by a delicately
designed chemical vapor deposition (CVD) method. It exhibits promising (opto) electronic …

Surface functionalization is one of the useful techniques for modulating the mechanical and
electronic properties of two-dimensional systems. In the present study, we investigate the …

The electronic and the optical properties of metallic nitride (MN) monolayers are studied
using a DFT formalism. In most of these monolayers, the electron density of the metallic …

In this work, the electronic properties of the buckled III–V monolayers are compared with and
without spin–orbit coupling, and the effects of spin–orbit coupling (SOC) on the electrical …

Element doping has been widely employed to modify the ground state properties of two-
dimensional (2D) materials. In this work, the effects of doping with alkaline earth metals …

First principles calculations were employed to study the structural, electronic and optical
properties of pristine ZnS and its alloy compounds; Zn 0.75 Cr 0.25 S, Zn 0.75 Ti 0.25 S & Zn …

The recent synthesis of large-scale, high-quality MoSi2N4 and WSi2N4 monolayers using a
bottom-up approach has led to the emergence of a new family of two-dimensional (2D) …

In this work, we performed first-principles calculations based on density functional theory
(DFT) to reveal the structural stability, electronic and transport characteristics of zigzag …