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Article: Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles

TitlePredicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles
Authors
KeywordsBand offset
band gap
heterojunction
first principles
semiconductor alloy
Issue Date2019
PublisherTaylor & Francis Open. The Journal's web site is located at http://www.tandfonline.com/loi/tmrl20
Citation
Materials Research Letters, 2019, v. 7 n. 6, p. 232-238 How to Cite?
AbstractUsing first-principles approach, we calculated the band gaps of wurtzite Cd Be 1−x Cd x O ternary alloy and the band offset of the lattice matched (Formula presented.) heterojunction, where the modified Becke–Johnson semi-local exchange was used to determine the band gap and the coherent potential approximation was applied to deal with doping effect in disordered alloys. The ZnO/Be 0.44 Cd 0.56 O heterojunction was determined to have a type II band alignment, with valence and conduction band offset being 0.28 and 0.50 eV, respectively. The calculation approach and procedure demonstrated here can be used to predict the band offset of more lattice matched semiconductor heterojunctions. © 2019, © 2019 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
Persistent Identifierhttp://hdl.handle.net/10722/272944
ISSN
2017 Impact Factor: 6.161

 

DC FieldValueLanguage
dc.contributor.authorLiu, X-
dc.contributor.authorChen, J-
dc.contributor.authorYin, H-
dc.contributor.authorBai, L-
dc.contributor.authorYao, C-
dc.contributor.authorLi, H-
dc.contributor.authorYin, H-
dc.contributor.authorWang, Y-
dc.date.accessioned2019-08-06T09:19:34Z-
dc.date.available2019-08-06T09:19:34Z-
dc.date.issued2019-
dc.identifier.citationMaterials Research Letters, 2019, v. 7 n. 6, p. 232-238-
dc.identifier.issn2166-3831-
dc.identifier.urihttp://hdl.handle.net/10722/272944-
dc.description.abstractUsing first-principles approach, we calculated the band gaps of wurtzite Cd Be 1−x Cd x O ternary alloy and the band offset of the lattice matched (Formula presented.) heterojunction, where the modified Becke–Johnson semi-local exchange was used to determine the band gap and the coherent potential approximation was applied to deal with doping effect in disordered alloys. The ZnO/Be 0.44 Cd 0.56 O heterojunction was determined to have a type II band alignment, with valence and conduction band offset being 0.28 and 0.50 eV, respectively. The calculation approach and procedure demonstrated here can be used to predict the band offset of more lattice matched semiconductor heterojunctions. © 2019, © 2019 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.-
dc.languageeng-
dc.publisherTaylor & Francis Open. The Journal's web site is located at http://www.tandfonline.com/loi/tmrl20-
dc.relation.ispartofMaterials Research Letters-
dc.rightsMaterials Research Letters. Copyright © Taylor & Francis Open.-
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.-
dc.subjectBand offset-
dc.subjectband gap-
dc.subjectheterojunction-
dc.subjectfirst principles-
dc.subjectsemiconductor alloy-
dc.titlePredicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles-
dc.typeArticle-
dc.identifier.authorityWang, Y=rp01851-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1080/21663831.2019.1593253-
dc.identifier.scopuseid_2-s2.0-85065896372-
dc.identifier.hkuros299872-
dc.identifier.volume7-
dc.identifier.issue6-
dc.identifier.spage232-
dc.identifier.epage238-
dc.publisher.placeUnited States-

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