Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles

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dc.contributor.authorElliott, Simon D.
dc.contributor.authorGreer, James C.
dc.contributor.funderScience Foundation Ireland
dc.date.accessioned2017-07-28T11:04:41Z
dc.date.available2017-07-28T11:04:41Z
dc.date.issued2011
dc.description.abstractAtomic-scale models of the abrupt high-k/Ge interface with a range of suboxide stoichiometries GeO(x) are presented and compared to their Si analogs. Molecular dynamics and geometry optimization were carried out at the density functional theory level to yield structures and energetics. Cohesion across the interface becomes stronger with increasing oxidation of the Ge suboxide. Three-coordinate Ge is identified as the main defect and is formed at low energetic cost, which accounts for the observed abundance of defects at oxide/Ge interfaces. The optimum low temperature interface is defect-free, predominantly Ge(2+) with some Ge(+). (C) 2011 American Institute of Physics. (doi:10.1063/1.3554703)en
dc.description.sponsorshipScience Foundation Ireland (Grants Nos. 06/IN.1/I857, 07/SRC/I1172 ("FORME"))en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid82904
dc.identifier.citationElliott, S. D. and Greer, J. C. (2011) 'Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles', Applied Physics Letters, 98(8), pp. 082904. doi: 10.1063/1.3554703en
dc.identifier.doi10.1063/1.3554703
dc.identifier.endpage3
dc.identifier.issn0003-6951
dc.identifier.issn1077-3118
dc.identifier.issued8
dc.identifier.journaltitleApplied Physics Lettersen
dc.identifier.startpage1
dc.identifier.urihttps://hdl.handle.net/10468/4327
dc.identifier.volume98
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.urihttp://aip.scitation.org/doi/abs/10.1063/1.3554703
dc.rights© 2011 American Institute of Physics.This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Elliott, S. D. and Greer, J. C. (2011) 'Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles', Applied Physics Letters, 98(8), pp. 082904 and may be found at http://aip.scitation.org/doi/abs/10.1063/1.3554703en
dc.subjectAugmented-wave methoden
dc.subjectBasis-seten
dc.subjectOxidationen
dc.subjectSurfaceen
dc.subjectGermaniumen
dc.subjectElemental semiconductors
dc.subjectInterface structure
dc.subjectOxidation
dc.subjectCrystal defects
dc.titleStructural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principlesen
dc.typeArticle (peer-reviewed)en
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