Structural modification of thin Bi(1 1 1) films by passivation and native oxide model

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dc.contributor.authorKönig, Christian
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorGreer, James C.
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2019-10-30T06:21:12Z
dc.date.available2019-10-30T06:21:12Z
dc.date.issued2019-06-10
dc.description.abstractThe structure of thin terminated Bi(1 1 1) films of approximately 1 nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the films completely. For thicker films, the effect is limited to the surface only. Based on these observations, we further present a simple model structure for the native oxide and chemically similar oxides, which form a protective capping layer, leaving the orientation of the films unchanged. The advantages of this energetically favorable layered termination are discussed in the context of the films’ technological exploitation in nanoelectronic devices.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid065002en
dc.identifier.citationKönig, C., Fahy, S. B. and Greer, J.C., 2019. Structural modification of thin Bi (1 1 1) films by passivation and native oxide model. Physical Review Materials, 3(6), 065002. (19 pp.). DOI:10.1103/PhysRevMaterials.3.065002en
dc.identifier.doi10.1103/PhysRevMaterials.3.065002en
dc.identifier.eissn2475-9953
dc.identifier.endpage19en
dc.identifier.issued6en
dc.identifier.journaltitlePhysical Review Materialsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/8920
dc.identifier.volume3en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/13/IA/1956/IE/SMALL: Semi-Metal ALL-in-One Technologies/en
dc.relation.urihttps://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.065002
dc.rights© 2019 American Physical Societyen
dc.subjectNative oxide modelen
dc.subjectPassivationen
dc.subjectBi(1 1 1) filmen
dc.titleStructural modification of thin Bi(1 1 1) films by passivation and native oxide modelen
dc.typeArticle (peer-reviewed)en
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