Investigation of vacancy defects and substitutional doping in AlSb monolayer with double layer honeycomb structure: a first-principles calculation.

The experimental knowledge of the AlSb monolayer with double layer honeycomb structure is largely based on the recent publication (Le Qin20218184), where this monolayer was recently synthesized. Therefore, the aim of our research is to consequently explore the effects of substitutional doping and vacancy point defects on the electronic and magnetic properties of the novel hexagonal AlSb monolayer. Besides experimental reports, the phonon band structure and cohesive energy calculations confirm the stability of the AlSb monolayer.

Two-dimensional FeTe and predicted Janus FeXS (X: Te and Se) monolayers with intrinsic half-metallic character: tunable electronic and magnetic properties strain and electric field.

Driven by the fabrication of bulk and monolayer FeTe (, 2020, , 11473-11481), we explore the lattice, dynamic stability, electronic and magnetic properties of FeTeS and FeSeS Janus monolayers using density functional theory calculations. The obtained results validate the dynamic and thermal stability of the FeTeS and FeSeS Janus monolayers examined. The electronic structure shows that the FeTe bulk yields a total magnetization higher than the FeTe monolayer.

Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties.

Very recently, the 2D form of BeO monolayer has been successfully fabricated [Hui Zhang , , 2021, , 2497]. Motivated by these exciting experimental results on 2D layered BeO structures, the effect of atom adsorption, substitutional doping and vacancy defects on the electronic and magnetic properties of a hexagonal BeO monolayer have been systematically investigated employing density functional theory-based first-principles calculations. We found out that BeO monolayer is a semiconductor with an indirect band gap of 5.

Two-dimensional Dirac half-metal in porous carbon nitride CNmonolayer via atomic doping.

Motivated by the recent experimental discovery of CNmonolayer (Zhao2021, 1764), we show that CNmonolayer co-doped with C atom is a Dirac half-metal by employing first-principle density functional theory calculations. The structural, mechanical, electronic and magnetic properties of the co-doped CNare investigated by both the PBE and HSE06 functionals. Pristine CNmonolayer is a semiconductor with almost isotropic electronic dispersion around the Γ point.

Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles study.

In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature.

Van der Waals heterostructure of graphene and germanane: tuning the ohmic contact by electrostatic gating and mechanical strain.

Correction for 'Van der Waals heterostructure of graphene and germanane: tuning the ohmic contact by electrostatic gating and mechanical strain' by A. Bafekry , , 2021, DOI: 10.1039/D1CP03632G.

Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study.

In a very recent accomplishment, the two-dimensional form of biphenylene network (BPN) has been fabricated. Motivated by this exciting experimental result on 2D layered BPN structure, herein we perform detailed density-functional theory-based first-principles calculations, in order to gain insight into the structural, mechanical, electronic and optical properties of this promising nanomaterial. Our theoretical results reveal the BPN structure is constructed from three rings of tetragon, hexagon and octagon, meanwhile the electron localization function shows very strong bonds between the C atoms in the structure.

Van der Waals heterostructure of graphene and germanane: tuning the ohmic contact by electrostatic gating and mechanical strain.

Recent exciting developments in synthesis and properties study of the Germanane (GeH) monolayer have inspired us to investigate the structural and electronic properties of the van der Waals GeH/Graphene (Gr) heterostructure by the first-principle approach. The stability of the GeH/Gr heterostructure is verified by calculating the phonon dispersion curves as well as by thermodynamic binding energy calculations. According to the band structure calculation, the GeH/Gr interface is n-type Ohmic.

Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic properties an electric field and mechanical strain.

Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers.

Parent-child relationships and self‑control in male university students' desire to play video games.

Aim: To determine the relationship between the parent-child relationship, self-control and demographic characteristics and the desire to play video games among male university students at one university in Iran.

Method: This was a correlational, descriptive, applied study. A total of 103 male students were selected randomly as a study sample from the population of male students at Isfahan University in Iran.