The effect of Zn vacancies and Ga dopants on the electronic structure of ZnO: Ab initio simulations

Abstract

Zinc oxide modified by metal dopants can be used as a low-cost material for production of transparent conducting films. Its optical and electronic properties vary with the type and the concentration of dopants. In this study we have performed first-principle calculations on ZnO with Zn vacancies and that with Ga dopants in wurtzite type hexagonal morphology using density functional theory approach. Dependence of the electronic properties on the concentration of dopants has been studied using supercells of different sizes. © Published under licence by IOP Publishing Ltd.