Large-Scale Electronic Structure Calculations of Vacancies in 4H-SiC Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional

Abstract

Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy is proposed to be responsible for the Z1/2 and EH6/7 DLTS centers.