Electronic structure tuning via surface modification in semimetallic nanowires

Show simple item record

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


Files in this item

This item appears in the following Collection(s)

Show simple item record

This website uses cookies. By using this website, you consent to the use of cookies in accordance with the UCC Privacy and Cookies Statement. For more information about cookies and how you can disable them, visit our Privacy and Cookies statement