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

Using first-principles theory, we theoretically investigate the most stable do** site of Ni
atom on pristine InN monolayer and adsorption behavior of Ni-doped InN (Ni-InN) …

SF 6 insulation devices are important components in the power system, wherein the SF 6
acts as the insulating gas protecting the operation state of devices effectively. However, the …

We carried out the first-principle study of four types of SF 6 decompositions adsorbed on
pristine and Cu atom decorated hexagonal InN monolayer. The adsorption structures …

The influence of Cr-do** on mono/bilayer MoTe 2 nanostructures is studied within the
framework of density functional theory (DFT) since do** may be used to effectively tailor …

Thermoelectric materials are the best materials for energy conservation and its use in
technological applications. In this context, the novel materials with multifunctional properties …

Abstract The spinel A 2 MgS 4 (A= Sm, Tb) sulfides were analyzed by first-principle using the
WIEN2k software based on density functional theory (DFT). Dynamic stability has been …

We performed the adsorption of NO 2 on transition metal (TM) doped InN monolayer by
using density functional theory (DFT). Firstly, adsorption of four kinds of TM atom (Pd, Pt, Ag …

Boron nitride (BN) monolayer (ML) has been the subject of many investigations, however, its
large electronic band gap has limited so much its applications. Therefore, the band gap …

Exploring effective detection strategies for toxic gases is important for environmental
protection. Herein, based on first principles study, we investigated the adsorption …