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

ABSTRACT: 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. Ab initio molecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the

SUBMITTER: Bafekry A 

PROVIDER: S-EPMC9056272 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature