Abstract 2D III‐nitride materials have been receiving considerable attention recently due to
their excellent physicochemical properties, such as high stability, wide and tunable …

Abstract Armchair Graphene Nanoribbon (AGNR) of width (N= 6) is built using Atomistic
ToolKit/Virtual NanoLab (ATK-VNL). Density Functional Theory (DFT) is used to check the …

Density functional theory (DFT) and particle swarm optimization (PSO) have been applied to
study the growth behavior, electronic properties and spectra of neutral, anionic and cationic …

An effective-field theory is proposed to study magnetic properties of a nanoribbon. The
model consists of a core spin-3/2 and shell spin-2 with a ferrimagnetic exchange coupling …

Abstract To use the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method in
density functional theory (DFT), we have calculated the electronic structure and linear optical …

The adsorption of methane (CH 4) gas is explored on the graphene nanoribbon (GNR) and
doped GNR surface by first principle investigation. In present work, doping of GNR with …

The design of efficient, low dimensional sensors is an active topic of research and
development. Here, we study the adsorption of SO 2 molecules on the edges of III–V nitride …

The present work is based on the computational study of MoS 2 monolayer and effect of
tensile strain on its atomic level structure. The bandgap for MoS 2 monolayer, defected MoS …

This study investigates the impact of hydrogen impurities on the spin-dependent
thermoelectric properties of zigzag graphene nanoribbons (ZGNRs) through density …

In this paper, based on first principles, density functional theory is used to investigate the
doping of transition metal atoms (Mn, Fe, Co, Ni) in AlN/SiC nanoribbons with edge …