TITLE

Band offsets of semiconductor heterostructures: A hybrid density functional study

AUTHOR(S)
Wadehra, Amita; Nicklas, Jeremy W.; Wilkins, John W.
PUB. DATE
August 2010
SOURCE
Applied Physics Letters;8/30/2010, Vol. 97 Issue 9, p092119
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
53421612

 

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