Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties.

Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure. molecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.

Correction: The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations.

[This corrects the article DOI: 10.1039/D0RA05587E.].

The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations.

Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied. molecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities.

Investigation of strain and doping on the electronic properties of single layers of CN and CN: a first principles study.

In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of CN and CN. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of CN monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect.