Electronic and structural properties of rhombohedral [1 1 1] and [1 1 0] oriented ultra-thin bismuth nanowires

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dc.check.date2017-12-21
dc.check.infoAccess to this item is restricted until 12 months after publication by the request of the publisher.en
dc.contributor.authorAnsari, Lida
dc.contributor.authorGity, Farzan
dc.contributor.authorGreer, James C.
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2017-02-23T09:49:40Z
dc.date.available2017-02-23T09:49:40Z
dc.date.issued2016-12-21
dc.date.updated2017-02-23T09:37:25Z
dc.description.abstractStructures and electronic properties of rhombohedral [1 1 1] and [1 1 0] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve estimates for the band gap the GW approximation is applied. The [1 1 1] oriented nanowires require surface bonds to be chemically saturated to avoid formation of metallic surface states, whereas the surfaces of the [1 1 0] nanowires do not support metallic surface states. It is found that the onset of quantum confinement in the surface passivated [1 1 1] nanowires occurs at larger critical dimensions than for the [1 1 0] nanowires. For the [1 1 1] oriented nanowires it is predicted that a band gap of ~0.5 eV can be formed at a diameter of approximately 6 nm, whereas for the [1 1 0] oriented nanowires a diameter of approximately 3 nm is required to achieve a similar band gap energy. The GW correction is also applied to estimates of the electron affinity, ionisation potentials and work functions for both orientations of the nanowires for various diameters below 5 nm. The magnitude of the energy band gaps that arise in bismuth at critical dimensions of a few nanometers are of the same order as for conventional bulk semiconductors.en
dc.description.sponsorshipScience Foundation Ireland (Principal Investigator award 13/IA/1956)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationAnsari, L., Gity, F. and Greer, J. C. (2017) 'Electronic and structural properties of rhombohedral [1 1 1] and [1 1 0] oriented ultra-thin bismuth nanowires', Journal of Physics: Condensed Matter, 29(6), pp. 065301. doi:10.1088/1361-648X/aa4e63en
dc.identifier.doi10.1088/1361-648X/aa4e63
dc.identifier.endpage65301-9en
dc.identifier.issn0953-8984
dc.identifier.issued6en
dc.identifier.journaltitleJournal of Physics: Condensed Matteren
dc.identifier.startpage65301-1en
dc.identifier.urihttps://hdl.handle.net/10468/3675
dc.identifier.volume29en
dc.language.isoenen
dc.publisherIOP Publishingen
dc.rightsThis is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. The publisher is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-648X/aa4e63 .en
dc.subjectBismuthen
dc.subjectNanowiresen
dc.subjectElectronic band structureen
dc.subjectQuantum confinementen
dc.subjectSemimetal-to-semiconductor transitionen
dc.subjectSurface terminationen
dc.titleElectronic and structural properties of rhombohedral [1 1 1] and [1 1 0] oriented ultra-thin bismuth nanowiresen
dc.typeArticle (non peer-reviewed)en
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