A theoretical study on the B3 phases of ZnSe: Structural and electronic properties

Abstract

A theoretical study on the structural stability and electronic properties of ZnSe is performed using the localized density approximation (LDA), generalized gradient approximation (GGA) and modified Becke–Johnson (mBJ) with Purdew–Burke–Ernzerhof (PBE-GGA) as the exchange correlation potential using full potential linearized augmented plane-wave method of density functional theory (DFT). The electronic structure calculation using the three approximations show that the LDA and the GGA methods underestimated the band gap while the band gap predicted by the mBJ is closer to the experimental result. The mBJ-GGA calculation shows a direct band-gap semiconductor of 2.5 eV. The total and partial densities of states of ZnSe are determined to study the energy band diagram.

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