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

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dc.contributor.author Ansari, Lida
dc.contributor.author Gity, Farzan
dc.contributor.author Greer, James C.
dc.date.accessioned 2017-02-23T09:49:40Z
dc.date.available 2017-02-23T09:49:40Z
dc.date.issued 2016-12-21
dc.identifier.citation Ansari, 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/aa4e63 en
dc.identifier.volume 29 en
dc.identifier.issued 6 en
dc.identifier.startpage 65301-1 en
dc.identifier.endpage 65301-9 en
dc.identifier.issn 0953-8984
dc.identifier.uri http://hdl.handle.net/10468/3675
dc.identifier.doi 10.1088/1361-648X/aa4e63
dc.description.abstract Structures 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.sponsorship Science Foundation Ireland (Principal Investigator award 13/IA/1956) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher IOP Publishing en
dc.rights This 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.subject Bismuth en
dc.subject Nanowires en
dc.subject Electronic band structure en
dc.subject Quantum confinement en
dc.subject Semimetal-to-semiconductor transition en
dc.subject Surface termination en
dc.title Electronic and structural properties of rhombohedral [1 1 1] and [1 1 0] oriented ultra-thin bismuth nanowires en
dc.type Article (non peer-reviewed) en
dc.internal.authorcontactother James Greer, Tyndall Graduate Studies, University College Cork, Cork, Ireland. +353-21-490-3000 Email: jamesgreer@ucc.ie en
dc.internal.availability Full text available en
dc.check.info Access to this item is restricted until 12 months after publication by the request of the publisher. en
dc.check.date 2017-12-21
dc.date.updated 2017-02-23T09:37:25Z
dc.description.version Accepted Version en
dc.internal.rssid 384690766
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Physics: Condensed Matter en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress JamesGreer@ucc.ie en
dc.internal.IRISemailaddress lida.ansari@tyndall.ie en

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