Electronic, optical and thermoelectric properties of a novel two-dimensional SbXY (X = Se, Te; Y = Br, I) family: perspective.

Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X = Br, Cl) structures [Debarati Hajra , ACS Nano 14, 15626 (2020)] have led to the exploration of the atomic structure, dynamical stability, and electronic, optical, and thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) monolayers density functional calculations. The calculated phonon spectrum, elastic stability conditions, and cohesive energy verified the stability of the studied SbXY monolayers. The mechanical properties reveal that all studied monolayers are stable and brittle.

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.

Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study.

The 2D form of the BeO sheet has been successfully prepared (Hui Zhang ., , 2021, , 2497). Motivated by these exciting experimental results on the 2D layered BeO structure, we studied the effect of the adsorption of B atoms on BeO (B@BeO) and substitutional B atoms (B-BeO) at the Be site at different B concentrations.

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.