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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
PublisherAmerican Institute of Physics. The Journal's web site is located at http://apl.aip.org/
Citation
Applied Physics Letters, 2013, v. 102 n. 13, article no. 132109 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
2019 Impact Factor: 3.597
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. 13, article no. 132109-
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.publisherAmerican Institute of Physics. The Journal's web site is located at http://apl.aip.org/-
dc.relation.ispartofApplied Physics Lettersen_US
dc.rightsCopyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Applied Physics Letters, 2013, v. 102 n. 13, article no. 132109 and may be found at https://doi.org/10.1063/1.4800845-
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.spagearticle no. 132109-
dc.identifier.epagearticle no. 132109-
dc.identifier.isiWOS:000317240200043-

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