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Applied Physics Letters / Volume 97 / Issue 9 / ELECTRONIC TRANSPORT AND SEMICONDUCTORS

Appl. Phys. Lett. 97, 092119 (2010); http://dx.doi.org/10.1063/1.3487776 (3 pages)

Band offsets of semiconductor heterostructures: A hybrid density functional study

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

Department of Physics, The Ohio State University, Columbus, Ohio 43210, USA

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(Received 15 July 2010; accepted 17 August 2010; published online 3 September 2010)

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.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

aluminium compounds, conduction bands, density functional theory, gallium arsenide, ground states, III-V semiconductors

PACS

  • 73.20.At

    Surface states, band structure, electron density of states

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3487776

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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