First principles modeling of defects in the Al2O3/In0.53Ga0.47As system

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dc.contributor.authorGreene-Diniz, Gabriel
dc.contributor.authorKuhn, Kelin J.
dc.contributor.authorHurley, Paul K.
dc.contributor.authorGreer, James C.
dc.contributor.funderSeventh Framework Programmeen
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2018-04-04T09:54:01Z
dc.date.available2018-04-04T09:54:01Z
dc.date.issued2017-02-15
dc.date.updated2018-03-29T11:29:19Z
dc.description.abstractDensity functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In0.53Ga0.47As and for models of the In0.53Ga0.47As surface saturated with a monolayer of Al2O3. The results are consistent with previous computational studies that AsGa antisites are candidates for defects observed in capacitance voltage measurements on metal-oxide-semiconductor capacitors, as the AsGa antisite introduces energy states near the valence band maximum and near the middle of the energy bandgap. However, substantial broadening in the distribution of the GaAs charge transition levels due to the variation in the local chemical environment resulting from alloying on the cation (In/Ga) sublattice is found, whereas this effect is absent for AsGa antisites. Also, charge transition energy levels are found to vary based on proximity to the semiconductor/oxide interfacial layer. The combined effects of alloy- and proximity-shift on the GaAs antisite charge transition energies are consistent with the distribution of interface defect levels between the valence band edge and midgap as extracted from electrical characterization data. Hence, kinetic growth conditions leading to a high density of either GaAs or AsGa antisites near the In0.53Ga0.47As/Al2O3 interface are both consistent with defect energy levels at or below midgap.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid075703
dc.identifier.citationGreene-Diniz, G., Kuhn, K. J., Hurley, P. K. and Greer, J. C. (2017) 'First principles modeling of defects in the Al2O3/In0.53Ga0.47As system', Journal of Applied Physics, 121(7), 075703 (14pp). doi:10.1063/1.4975033en
dc.identifier.doi10.1063/1.4975033
dc.identifier.endpage14en
dc.identifier.issn0021-8979
dc.identifier.issued7en
dc.identifier.journaltitleJournal of Applied Physicsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/5729
dc.identifier.volume121en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP1::NMP/604416/EU/From atom-to-Device Explicit simulation Environment for Photonics and Electronics Nanostructures/DEEPENen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/13/IA/1956/IE/SMALL: Semi-Metal ALL-in-One Technologies/en
dc.rights© 2017, the Authors. Published by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and AIP Publishing. The following article appeared in G. Greene-Diniz et al., Journal of Applied Physics, 121(7), 075703 (14pp), and may be found at http://dx.doi.org/10.1063/1.4975033en
dc.subjectDefecten
dc.subjectMidgapen
dc.subjectAluminaen
dc.subjectAntisite defectsen
dc.subjectDefect statesen
dc.subjectDensity functional theoryen
dc.subjectEnergy gapen
dc.subjectGallium arsenideen
dc.subjectIII-V semiconductorsen
dc.subjectIndium compoundsen
dc.subjectMany-body problemsen
dc.subjectMonolayersen
dc.subjectPerturbation theoryen
dc.subjectValence bandsen
dc.titleFirst principles modeling of defects in the Al2O3/In0.53Ga0.47As systemen
dc.typeArticle (peer-reviewed)en
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