Large-scale electronic structure calculations of vacancies in 4H-SiC using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

TL;DR

This study employs large-scale hybrid density functional calculations to accurately analyze vacancies in 4H-SiC, revealing the carbon vacancy as the likely cause of specific defect centers.

Contribution

It introduces a large-scale, gap error free computational approach using HSE06 functional for vacancy analysis in 4H-SiC, linking defects to experimental centers.

Findings

Carbon vacancy likely causes Z1/2 and EH6/7 DLTS centers

Utilizes hybrid density functional for precise electronic structure calculations

Provides a charge correction scheme for large-scale defect modeling

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