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Article: Band offset of GaAs/AlxGa1-xAs heterojunctions from atomistic first principles

TitleBand offset of GaAs/AlxGa1-xAs heterojunctions from atomistic first principles
Authors
Issue Date2013
Citation
Applied Physics Letters, 2013, v. 102 n. 13 How to Cite?
AbstractUsing an atomistic first principles approach, we investigate the band offset of the GaAs/AlxGa1-xAs heterojunctions for the entire range of the Al doping concentration 0 x 1. We apply the coherent potential approach to handle the configuration average of Al doping and a recently proposed semi-local exchange potential to accurately determine the band gaps of the materials. The calculated band structures of the GaAs, AlAs crystals and band gaps of the AlxGa1-xAs alloys, are in very good agreement with the experimental results. We predict that valence band offset of the GaAs/AlxGa1-xAs heterojunction scales with the Al concentration x in a linear fashion as V B O (x) ≃ 0.587 x, and the conduction band offset scales with x in a nonlinear fashion. Quantitative comparisons to the corresponding experimental data are made. © 2013 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/192650
ISSN
2015 Impact Factor: 3.142
2015 SCImago Journal Rankings: 1.105
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorWang, Yen_US
dc.contributor.authorZahid, Fen_US
dc.contributor.authorZhu, Yen_US
dc.contributor.authorLiu, Len_US
dc.contributor.authorWang, Jen_US
dc.contributor.authorGuo, Hen_US
dc.date.accessioned2013-11-20T04:54:18Z-
dc.date.available2013-11-20T04:54:18Z-
dc.date.issued2013en_US
dc.identifier.citationApplied Physics Letters, 2013, v. 102 n. 13en_US
dc.identifier.issn0003-6951en_US
dc.identifier.urihttp://hdl.handle.net/10722/192650-
dc.description.abstractUsing an atomistic first principles approach, we investigate the band offset of the GaAs/AlxGa1-xAs heterojunctions for the entire range of the Al doping concentration 0 x 1. We apply the coherent potential approach to handle the configuration average of Al doping and a recently proposed semi-local exchange potential to accurately determine the band gaps of the materials. The calculated band structures of the GaAs, AlAs crystals and band gaps of the AlxGa1-xAs alloys, are in very good agreement with the experimental results. We predict that valence band offset of the GaAs/AlxGa1-xAs heterojunction scales with the Al concentration x in a linear fashion as V B O (x) ≃ 0.587 x, and the conduction band offset scales with x in a nonlinear fashion. Quantitative comparisons to the corresponding experimental data are made. © 2013 American Institute of Physics.en_US
dc.languageengen_US
dc.relation.ispartofApplied Physics Lettersen_US
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleBand offset of GaAs/AlxGa1-xAs heterojunctions from atomistic first principlesen_US
dc.typeArticleen_US
dc.description.naturepublished_or_final_versionen_US
dc.identifier.doi10.1063/1.4800845en_US
dc.identifier.scopuseid_2-s2.0-84876123372en_US
dc.identifier.hkuros214085-
dc.identifier.volume102en_US
dc.identifier.issue13en_US
dc.identifier.isiWOS:000317240200043-

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