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.author Elliott, Simon D.
dc.contributor.author Greer, James C.
dc.date.accessioned 2017-07-28T11:04:41Z
dc.date.available 2017-07-28T11:04:41Z
dc.date.issued 2011
dc.identifier.citation 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. doi: 10.1063/1.3554703 en
dc.identifier.volume 98
dc.identifier.issued 8
dc.identifier.startpage 1
dc.identifier.endpage 3
dc.identifier.issn 0003-6951
dc.identifier.issn 1077-3118
dc.identifier.uri http://hdl.handle.net/10468/4327
dc.identifier.doi 10.1063/1.3554703
dc.description.abstract Atomic-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.sponsorship Science Foundation Ireland (Grants Nos. 06/IN.1/I857, 07/SRC/I1172 ("FORME")) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher AIP Publishing en
dc.relation.uri http://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/10.1063/1.3554703 en
dc.subject Augmented-wave method en
dc.subject Basis-set en
dc.subject Oxidation en
dc.subject Surface en
dc.subject Germanium en
dc.subject Elemental semiconductors
dc.subject Interface structure
dc.subject Oxidation
dc.subject Crystal defects
dc.title Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Simon Elliott, Tyndall National Institute, University College Cork, Cork, Ireland +353-21-490 3000, Email: simon.elliott@tyndall.ie en
dc.internal.availability Full text available en
dc.description.version Published Version en
dc.internal.wokid WOS:000287764300062
dc.contributor.funder Science Foundation Ireland
dc.description.status Peer reviewed en
dc.identifier.journaltitle Applied Physics Letters en
dc.internal.IRISemailaddress simon.elliott@tyndall.ie en
dc.identifier.articleid 82904


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