Band offsets of semiconductor heterostructures: a hybrid density functional study

TL;DR

This study demonstrates that the hybrid functional HSE06 accurately computes band offsets in semiconductor alloy heterostructures, especially conduction band offsets, which are challenging for standard density functional theory, aiding in device design.

Contribution

The paper introduces the use of HSE06 hybrid functional for reliable band offset calculations in semiconductor heterostructures, improving upon previous methods.

Findings

HSE06 accurately predicts band offsets in various heterostructures.

Conduction band offsets are reliably computed with HSE06.

Results support HSE06's application in band engineering for electronic devices.

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.