Electronic structure tuning via surface modification in semimetallic nanowires

dc.contributor.authorSanchez-Soares, Alfonso
dc.contributor.authorO'Donnell, Conor
dc.contributor.authorGreer, James C.
dc.date.accessioned2017-01-23T11:24:06Z
dc.date.available2017-01-23T11:24:06Z
dc.date.issued2016-12-27
dc.date.updated2017-01-23T10:35:42Z
dc.description.abstractElectronic 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.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationSanchez-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.94.235442en
dc.identifier.doi10.1103/PhysRevB.94.235442
dc.identifier.endpage235442-8en
dc.identifier.issn2469-9950
dc.identifier.issued23en
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage235442-1en
dc.identifier.urihttps://hdl.handle.net/10468/3498
dc.identifier.volume94en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.rights© 2016 American Physical Societyen
dc.subjectNanowiresen
dc.subjectNW-based electronic devicesen
dc.subjectElectronic structure propertiesen
dc.subjectElasticityen
dc.titleElectronic structure tuning via surface modification in semimetallic nanowiresen
dc.typeArticle (peer-reviewed)en
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