Mechanical, electronic and optical properties of bulk and monolayer GeSe2

Abstract

[Formula: see text], a semiconductor with wide bandgap, has attracted wide attention due to its excellent workability in the short-wave region. Here, we reported the mechanical, electronic and optical properties of bulk and monolayer [Formula: see text] by using first-principles calculations. Our results show that both Young’s modulus and Poisson’s ratio of the monolayer [Formula: see text] exhibit anisotropic behaviors. From the bulk to the monolayer structure, the direct bandgap increases from 2.496 eV to 3.030 eV. Compared to the bulk structure, the monolayer [Formula: see text] exhibits the small average effective mass and significant anisotropy in optical absorption, indicating potential optoelectronic applications.