Band Structure and Effective Masses of ZnMgO

TL;DR

This paper investigates how magnesium concentration affects the electronic band structure and effective masses in ZnMgO alloys using ab initio calculations and the coherent potential approximation.

Contribution

It introduces a method to analyze band structures and effective masses in ZnMgO alloys at various Mg concentrations using spectral density and CPA.

Findings

Band gap varies with Mg concentration

Effective masses are calculated for different compositions

Results agree with experimental data

Abstract

We analyze the influence of the Mg concentration on several important properties of the band structure of ZnMgO alloys in wurtzite structure using ab initio calculations. For this purpose, the band structure for finite concentrations is defined in terms of the Bloch spectral density, which can be calculated within the coherent potential approximation. We investigate the concentration dependence of the band gap and the crystal-field splitting of the valence bands. The effective electron and hole masses are determined by extending the effective mass model to finite concentrations. We compare our results with experimental results and other calculations.