First-principle calculations to investigate electronic and optical properties of MgO monolayer

Abstract

Electronic and optical properties of MgO monolayer have been investigated based on density functional theory (DFT) with full potential linear augmented plane waves plus local orbital (FP-LAPW+Io) method by PBE-GGA and GGA-mbj approximations. The electronic calculations have shown an interesting of MgO monolayer more than its bulk phase such as decreasing the band gap from 7.8 eV to 3.1 eV (for GGA) and 4.2 eV (for GGA-mbj). Also, the MgO monolayer has a direct band gap at point Gamma in the Brillion zone, and the electrons effective mass is greater than holes effective mass. The optical coefficients such as dielectric parameters, energy loss functions, refractions, extinction and absorption of graphene-like were calculated by random phase approximation (RPA) method which indicate the semiconducting properties of monolayer at in-plane and perpendicular directions of emitting light.