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DC Field | Value | Language |
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dc.contributor.author | Sambrano, JR | - |
dc.contributor.author | Nobrega, G. F. | - |
dc.contributor.author | Taft, C. A. | - |
dc.contributor.author | Andres, J. | - |
dc.contributor.author | Beltran, A. | - |
dc.date.accessioned | 2014-05-20T15:22:51Z | - |
dc.date.accessioned | 2016-10-25T17:56:39Z | - |
dc.date.available | 2014-05-20T15:22:51Z | - |
dc.date.available | 2016-10-25T17:56:39Z | - |
dc.date.issued | 2005-04-10 | - |
dc.identifier | http://dx.doi.org/10.1016/j.susc.2005.02.010 | - |
dc.identifier.citation | Surface Science. Amsterdam: Elsevier B.V., v. 580, n. 1-3, p. 71-79, 2005. | - |
dc.identifier.issn | 0039-6028 | - |
dc.identifier.uri | http://hdl.handle.net/11449/33764 | - |
dc.identifier.uri | http://acervodigital.unesp.br/handle/11449/33764 | - |
dc.description.abstract | We have used the periodic quantum-mechanical method with density functional theory at the B3LYP level in order to study TiO2/Sn doped (1 1 0) surfaces and have investigated the structural, electronic and energy band properties of these oxides. Our calculated relaxation directions for TiO2 is the experimental one and is also in agreement with other theoretical results. We also observe for the doped systems relaxation of lattice positions of the atoms. Modification of Sri, O and Ti charges depend on the planes and positions of the substituted atoms. Doping can modify the Fermi levels, energy gaps as well as the localization and composition of both valence and conduction band main components. Doping can also modify the chemical, electronic and optical properties of these oxides surfaces increasing their suitability for use as gas sensors and optoelectronic devices. (c) 2005 Elsevier B.V. All rights reserved. | en |
dc.format.extent | 71-79 | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.source | Web of Science | - |
dc.subject | TiO2 | pt |
dc.subject | SnO2 | pt |
dc.subject | mixed oxide | pt |
dc.subject | doping process | pt |
dc.subject | DFT | pt |
dc.subject | semiconductor surface | pt |
dc.title | A theoretical analysis of the TiO2/Sn doped (110) surface properties | en |
dc.type | outro | - |
dc.contributor.institution | CMF | - |
dc.contributor.institution | Universidade Estadual Paulista (UNESP) | - |
dc.contributor.institution | Univ Jaume 1 | - |
dc.description.affiliation | CMF, Ctr Brasileiro Pesquisas Fis, Urca, BR-22290180 Rio de Janeiro, Brazil | - |
dc.description.affiliation | Univ Estadual Paulista, Unesp, Lab Simulacao Mol, DM, BR-17033360 Bauru, SP, Brazil | - |
dc.description.affiliation | Univ Jaume 1, Dept Ciencies Expt, E-12080 Castellon de La Plana, Spain | - |
dc.description.affiliationUnesp | Univ Estadual Paulista, Unesp, Lab Simulacao Mol, DM, BR-17033360 Bauru, SP, Brazil | - |
dc.identifier.doi | 10.1016/j.susc.2005.02.010 | - |
dc.identifier.wos | WOS:000228544100010 | - |
dc.rights.accessRights | Acesso restrito | - |
dc.relation.ispartof | Surface Science | - |
Appears in Collections: | Artigos, TCCs, Teses e Dissertações da Unesp |
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