Antisites in III-V semiconductors: Density functional theory calculations

Handle URI:
http://hdl.handle.net/10754/346744
Title:
Antisites in III-V semiconductors: Density functional theory calculations
Authors:
Chroneos, A.; Tahini, Hassan Ali ( 0000-0001-5454-0983 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Grimes, R. W.
Abstract:
Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Antisites in III-V semiconductors: Density functional theory calculations 2014, 116 (2):023505 Journal of Applied Physics
Publisher:
AIP Publishing
Journal:
Journal of Applied Physics
Issue Date:
14-Jul-2014
DOI:
10.1063/1.4887135
Type:
Article
ISSN:
0021-8979; 1089-7550
Additional Links:
http://scitation.aip.org/content/aip/journal/jap/116/2/10.1063/1.4887135
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorChroneos, A.en
dc.contributor.authorTahini, Hassan Alien
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorGrimes, R. W.en
dc.date.accessioned2015-03-17T06:02:36Zen
dc.date.available2015-03-17T06:02:36Zen
dc.date.issued2014-07-14en
dc.identifier.citationAntisites in III-V semiconductors: Density functional theory calculations 2014, 116 (2):023505 Journal of Applied Physicsen
dc.identifier.issn0021-8979en
dc.identifier.issn1089-7550en
dc.identifier.doi10.1063/1.4887135en
dc.identifier.urihttp://hdl.handle.net/10754/346744en
dc.description.abstractDensity functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.en
dc.publisherAIP Publishingen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jap/116/2/10.1063/1.4887135en
dc.rightsArchived with thanks to Journal of Applied Physicsen
dc.titleAntisites in III-V semiconductors: Density functional theory calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalJournal of Applied Physicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionEngineering and Innovation, The Open University, Milton Keynes MK7 6AA, United Kingdomen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2AZ, United Kingdomen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2AZ, United Kingdomen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorTahini, Hassan Alien
kaust.authorSchwingenschlögl, Udoen
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