Vacancies and defect levels in III–V semiconductors

Handle URI:
http://hdl.handle.net/10754/315780
Title:
Vacancies and defect levels in III–V semiconductors
Authors:
Tahini, H. A.; Chroneos, Alexander; Grimes, R. W.; Murphy, S. T.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Tahini HA, Chroneos A, Murphy ST, Schwingenschlögl U, Grimes RW (2013) Vacancies and defect levels in III-V semiconductors. Journal of Applied Physics 114: 063517. doi:10.1063/1.4818484.
Publisher:
AIP Publishing
Journal:
Journal of Applied Physics
Issue Date:
13-Aug-2013
DOI:
10.1063/1.4818484
Type:
Article
ISSN:
00218979
Additional Links:
http://scitation.aip.org/content/aip/journal/jap/114/6/10.1063/1.4818484
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorTahini, H. A.en
dc.contributor.authorChroneos, Alexanderen
dc.contributor.authorGrimes, R. W.en
dc.contributor.authorMurphy, S. T.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:35:14Z-
dc.date.available2014-04-13T14:35:14Z-
dc.date.issued2013-08-13en
dc.identifier.citationTahini HA, Chroneos A, Murphy ST, Schwingenschlögl U, Grimes RW (2013) Vacancies and defect levels in III-V semiconductors. Journal of Applied Physics 114: 063517. doi:10.1063/1.4818484.en
dc.identifier.issn00218979en
dc.identifier.doi10.1063/1.4818484en
dc.identifier.urihttp://hdl.handle.net/10754/315780en
dc.description.abstractUsing electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jap/114/6/10.1063/1.4818484en
dc.rightsArchived with thanks to Journal of Applied Physicsen
dc.titleVacancies and defect levels in III–V semiconductorsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Applied Physicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2AZ, United Kingdomen
dc.contributor.institutionMaterials Engineering, Open University, Milton Keynes MK7 6AA, United Kingdomen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSchwingenschlögl, Udoen
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