Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces

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cam.issuedOnline2019-04-26
cam.orpheus.successThu Jan 30 10:45:58 GMT 2020 - Embargo updated
dc.contributor.authorZhang, Z
dc.contributor.authorGuo, Y
dc.contributor.authorRobertson, J
dc.contributor.orcidZhang, Z [0000-0002-1406-1256]
dc.contributor.orcidGuo, Y [0000-0003-2656-0340]
dc.date.accessioned2019-04-29T23:31:03Z
dc.date.available2019-04-29T23:31:03Z
dc.date.issued2019
dc.description.abstract<jats:p>The chemical bonding and the band alignment at Al2O3/GaN and Sc2O3/GaN interfaces are studied using density functional supercell calculations. Using bonding models based on the electron counting rule, we have created the insulating interfaces with a small roughness and a clean bandgap. Ga-O bonds dominate the interfacial chemical bonding at both interfaces. The calculated band alignment agrees with the experimental values. For the Al2O3 interface, the calculated valence band offset is 1.17 eV using hybrid functionals, while that for the Sc2O3 interface is 0.81 eV. The conduction band offsets for both are larger than 1 eV, and is as large as ∼2 eV for the Al2O3 interface. The calculated band alignments indicate that Al2O3 and Sc2O3 are both suitable insulators for GaN-based MOSFET applications.</jats:p>
dc.identifier.doi10.17863/CAM.39262
dc.identifier.eissn1077-3118
dc.identifier.issn0003-6951
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/292107
dc.publisherAIP Publishing
dc.publisher.urlhttp://dx.doi.org/10.1063/1.5097567
dc.rightsAll rights reserved
dc.subject51 Physical Sciences
dc.titleChemical bonding and band alignment at X<inf>2</inf>O<inf>3</inf>/GaN (X = Al, Sc) interfaces
dc.typeArticle
dcterms.dateAccepted2019-04-01
prism.issueIdentifier16
prism.publicationDate2019
prism.publicationNameApplied Physics Letters
prism.volume114
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P005152/1)
rioxxterms.licenseref.startdate2019-04-22
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.typeJournal Article/Review
rioxxterms.versionAM
rioxxterms.versionofrecord10.1063/1.5097567
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