First-principles investigation of the electronic structure, optical and thermodynamic properties on monolayer Sn0.5Ge0.5Se nanosheet

Abstract Owing to immense potential applications, in-plane anisotropy has attracted tremendous interest in the mechanical, optical, and thermal properties of two-dimensional (2D) materials for the development of the novel devices. In this work, we used the first-principle calculations to investigate the electronic structure, optical, and thermodynamic properties of the monolayer Sn0.5Ge0.5Se nanosheet. The nanosheet comprises an armchair and zigzag configurations established towards the X and Y orientation. Band structure and density of the states reveal that the studied nanosheet is a p-type semiconductor with 1.23 eV band-gap. Band structure and density of the states reveal a p-type semiconductor with 1.23 eV band-gap. We estimated the optical properties in different electric polarization. The optical properties confirm the nanosheet is transparent that used for optoelectronic applications. Thermodynamic properties confirm the stability of the nanosheet at a high temperature.