Interfacial oxide growth at silicon/high-k oxide interfaces: First principles modeling of the Si–HfO[sub 2] interface

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorHakala, M. H.
dc.contributor.authorFoster, Adam S.
dc.contributor.authorGavartin, J. L.
dc.contributor.authorHavu, P.
dc.contributor.authorPuska, Martti J.
dc.contributor.authorNieminen, Risto M.
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-06-05T09:01:02Z
dc.date.available2015-06-05T09:01:02Z
dc.date.issued2006
dc.description.abstractWe have performed first principles calculations to investigate the structure and electronic properties of several different Si–HfOx interfaces. The atomic structure has been obtained by growing HfOx layer by layer on top of the Si(100) surface and repeatedly annealing the structure using ab initio molecular dynamics. The interfaces are characterized via their geometric and electronic properties, and also using electron transport calculations implementing a finite element based Green’s function method. We find that in all interfaces, oxygen diffuses towards the interface to form a silicon dioxide layer. This results in the formation of dangling Hf bonds in the oxide, which are saturated either by hafniumdiffusion or Hf–Si bonds. The generally poor performance of these interfaces suggests that it is important to stabilize the system with respect to lattice oxygen diffusioen
dc.description.versionPeer revieweden
dc.format.extent043708/1-7
dc.format.mimetypeapplication/pdfen
dc.identifier.citationHakala, M. H. & Foster, A. S. & Gavartin, J. L. & Havu, P. & Puska, M. J. & Nieminen, Risto M. 2006. Interfacial oxide growth at silicon/high-k oxide interfaces: First principles modeling of the Si–HfO[sub 2] interface. Journal of Applied Physics. Volume 100, Issue 4. 043708/1-7. ISSN 0021-8979 (printed). DOI: 10.1063/1.2259792.en
dc.identifier.doi10.1063/1.2259792
dc.identifier.issn0021-8979 (printed)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/16529
dc.identifier.urnURN:NBN:fi:aalto-201506043171
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.ispartofseriesJournal of Applied Physicsen
dc.relation.ispartofseriesVolume 100, Issue 4
dc.rights© 2006 American Institute of Physics. This is the accepted version of the following article: Hakala, M. H. & Foster, A. S. & Gavartin, J. L. & Havu, P. & Puska, M. J. & Nieminen, Risto M. 2006. Interfacial oxide growth at silicon/high-k oxide interfaces: First principles modeling of the Si–HfO[sub 2] interface. Journal of Applied Physics. Volume 100, Issue 4. 043708/1-7. ISSN 0021-8979 (printed). DOI: 10.1063/1.2259792, which has been published in final form at http://scitation.aip.org/content/aip/journal/jap/100/4/10.1063/1.2259792.en
dc.rights.holderAmerican Institute of Physics
dc.subject.keywordinterface structureen
dc.subject.keywordsiliconen
dc.subject.keywordhafniumen
dc.subject.keywordtunnelingen
dc.subject.otherPhysicsen
dc.titleInterfacial oxide growth at silicon/high-k oxide interfaces: First principles modeling of the Si–HfO[sub 2] interfaceen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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