Band offsets of semiconductor heterostructures: A hybrid density functional study

Abstract

We demonstrate the accuracy of the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional for computing the 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 special quasirandom structure models an infinite random pseudobinary alloy for constructing heterostructures along the (001) growth direction. Our results for a variety of heterostructures establish HSE06’s relevance to band engineering of high-performance electrical and optoelectronic devices.