Electronic structure tuning via surface modification in semimetallic nanowires

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dc.contributor.author Sanchez-Soares, Alfonso
dc.contributor.author O'Donnell, Conor
dc.contributor.author Greer, James C.
dc.date.accessioned 2017-01-23T11:24:06Z
dc.date.available 2017-01-23T11:24:06Z
dc.date.issued 2016-12-27
dc.identifier.citation Sanchez-Soares, A., O'Donnell, C. and Greer, J. C. (2016) 'Electronic structure tuning via surface modification in semimetallic nanowires', Physical Review B, 94(23), 235442. doi:10.1103/PhysRevB.94.235442 en
dc.identifier.volume 94 en
dc.identifier.issued 23 en
dc.identifier.startpage 235442-1 en
dc.identifier.endpage 235442-8 en
dc.identifier.issn 2469-9950
dc.identifier.uri http://hdl.handle.net/10468/3498
dc.identifier.doi 10.1103/PhysRevB.94.235442
dc.description.abstract Electronic structure properties of nanowires (NWs) with diameters of 1.5 and 3 nm based on semimetallic α − Sn are investigated by employing density functional theory and perturbative GW methods. We explore the dependence of electron affinity, band structure, and band-gap values with crystallographic orientation, NW crosssectional size, and surface passivants of varying electronegativity. We consider four chemical terminations in our study: methyl (CH3), hydrogen (H), hydroxyl (OH), and fluorine (F). Results suggest a high degree of elasticity of Sn-Sn bonds within the Sn NWs’ cores with no significant structural variations for nanowires with different surface passivants. Direct band gaps at Brillouin-zone centers are found for most studied structures with quasiparticle corrected band-gap magnitudes ranging from 0.25 to 3.54 eV in 1.5-nm-diameter structures, indicating an exceptional range of properties for semimetal NWs below the semimetal-to-semiconductor transition. Band-gap variations induced by changes in surface passivants indicate the possibility of realizing semimetal-semiconductor interfaces in NWs with constant cross-section and crystallographic orientation, allowing the design of novel dopant-free NW-based electronic devices. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.rights © 2016 American Physical Society en
dc.subject Nanowires en
dc.subject NW-based electronic devices en
dc.subject Electronic structure properties en
dc.subject Elasticity en
dc.title Electronic structure tuning via surface modification in semimetallic nanowires en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother James Greer, Tyndall Graduate Studies, University College Cork, Cork, Ireland. +353-21-490-3000 Email: jim.greer@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2017-01-23T10:35:42Z
dc.description.version Published Version en
dc.internal.rssid 380746094
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review B en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress jim.greer@tyndall.ie en

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