The electronic and optical properties of MgO mono-layer: Based on GGA-mBJ

Abstract

The electronic and optical properties of MgO mono-layer were calculated based on the density functional theory (DFT) with FP-LAPW method using PBE-GGA and GGA-mBJ approximations. The electronic calculations of MgO mono-layer show a more interesting behavior 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 mono-layer has a direct band gap at Γ point in the Brillion Zone, and the effective masses of electrons are very greater than the effective mass of holes in this point. The optical coefficients such as dielectric parameters, energy loss functions, Refractions, Extinction and Absorption of this graphene-like (G-L) were calculated by RPA method which indicates the semiconducting properties of this mono-layer at the in-plane and perpendicular directions to emitting light. Keywords: MgO mono-layer, GGA, mBJ, Optical properties, Electronic properties