Electronic structure tuning via surface modification in semimetallic nanowires
| 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.date.updated | 2017-01-23T10:35:42Z | |
| 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.description.status | Peer reviewed | en |
| dc.description.version | Published Version | en |
| dc.format.mimetype | application/pdf | en |
| 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.doi | 10.1103/PhysRevB.94.235442 | |
| dc.identifier.endpage | 235442-8 | en |
| dc.identifier.issn | 2469-9950 | |
| dc.identifier.issued | 23 | en |
| dc.identifier.journaltitle | Physical Review B | en |
| dc.identifier.startpage | 235442-1 | en |
| dc.identifier.uri | https://hdl.handle.net/10468/3498 | |
| dc.identifier.volume | 94 | 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 |
