Band offsets of semiconductor heterostructures: a hybrid density functional study

Abstract

We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded standard density functional theory. A high-quality special quasirandom structure models an infinite random pseudobinary alloy for constructing heterostructures along the (001) growth direction. Our excellent results for a variety of heterostructures establish HSE06's relevance to band engineering of high-performance electrical and optoelectronic devices.