The Structural and Electronic Properties of Tin Oxide Nanowires: An Ab Initio Investigation
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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| Data(s) |
30/10/2013
30/10/2013
2012
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| Resumo |
We performed an ab initio investigation on the properties of rutile tin oxide (SnOx) nanowires. We computed the wire properties determining the equilibrium geometries, binding energies, and electronic band structures for several wire dimensions and surface facet configurations. The results allowed us to establish scaling laws for the structural properties, in terms of the nanowire perimeters. The results also showed that the surface states control most of the electronic properties of the nanowires. Oxygen incorporation in the nanowire surfaces passivated the surface-related electronic states, and the resulting quantum properties and scaling laws were fully consistent with electrons confined inside the nanowire. Additionally, oxygen incorporation in the wire surfaces generated an unbalanced concentration of spin up and down electrons, leading to magnetic states for the nanowires. Brazilian agency FAPESP Brazilian agency FAPESP Brazilian agency CNPq Brazilian agency CNPq |
| Identificador |
JOURNAL OF PHYSICAL CHEMISTRY C, WASHINGTON, v. 116, n. 24, supl. 1, Part 2, pp. 13382-13387, 44348, 2012 1932-7447 http://www.producao.usp.br/handle/BDPI/36803 10.1021/jp300793e |
| Idioma(s) |
eng |
| Publicador |
AMER CHEMICAL SOC WASHINGTON |
| Relação |
JOURNAL OF PHYSICAL CHEMISTRY C |
| Direitos |
closedAccess Copyright AMER CHEMICAL SOC |
| Palavras-Chave | #SNO2 NANOWIRES #OPTICAL-PROPERTIES #SILICON NANOWIRES #TIO2 NANOWIRES #SENSORS #NANORIBBONS #NANOTUBES #NANOBELTS #WIRES #CHEMISTRY, PHYSICAL #NANOSCIENCE & NANOTECHNOLOGY #MATERIALS SCIENCE, MULTIDISCIPLINARY |
| Tipo |
article original article publishedVersion |
