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arXiv 1007.2635cond-mat.mtrl-sci

Band offsets of semiconductor heterostructures: a hybrid density functional study

Amita Wadehra, Jeremy W. Nicklas, John W. Wilkins

英文摘要:

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.

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