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DC Field | Value | Language |
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dc.contributor.author | Floriano, Emerson | - |
dc.contributor.author | Scalvi, Luis | - |
dc.contributor.author | Sambrano, Julio Ricardo | - |
dc.date.accessioned | 2016-03-02T13:03:35Z | - |
dc.date.accessioned | 2016-10-25T21:33:06Z | - |
dc.date.available | 2016-03-02T13:03:35Z | - |
dc.date.available | 2016-10-25T21:33:06Z | - |
dc.date.issued | 2014 | - |
dc.identifier | http://dx.doi.org/10.2174/18779468113036660030 | - |
dc.identifier.citation | Current Physical Chemistry, v. 4, n. 1, p. 15-20, 2014. | - |
dc.identifier.issn | 1877-9468 | - |
dc.identifier.uri | http://hdl.handle.net/11449/135625 | - |
dc.identifier.uri | http://acervodigital.unesp.br/handle/11449/135625 | - |
dc.description.abstract | We have used the periodic quantum-mechanical method with density functional theory at the B3LYP hybrid functional level in order to study the doping of SnO2 with pentavalent Sb5+. The 72-atom 2x3x2 supercell SnO2 (Sn24O48) was employed in the calculations. For the SnO2:4%Sb , one atom of Sn was replaced by one Sb atom. For the SnO2:8%Sb, two atoms of Sn were replaced by two Sb atoms. The Sb doping leads to an enhancement in the electrical conductivity of this material, because these ions substitute Sn4+ in the SnO2 matrix, leading to an electronic density rise in the conduction band, due to the donor-like behavior of the doping atom. This result shows that the bandgap magnitude depends on the doping concentration, because the energy value found for SnO2:4%Sb was 2.8eV whereas for SnO2:8%Sb it was 2.7eV. It was also verified that the difference between the Fermi level and the bottom of the conduction band is directly related to the doping concentration. - See more at: http://www.eurekaselect.com/117255/article#sthash.Z5ezhCQD.dpuf | en |
dc.format.extent | 15-20 | - |
dc.language.iso | eng | - |
dc.source | Currículo Lattes | - |
dc.subject | Bandgap | en |
dc.subject | DFT | en |
dc.subject | Fermi Level | en |
dc.subject | t in dioxide | en |
dc.title | A theoretical analysis of Sb5+ incorporation in highly doped SnO2 matrix | en |
dc.type | outro | - |
dc.contributor.institution | Universidade Estadual Paulista (UNESP) | - |
dc.description.affiliation | Universidade Estadual Paulista Júlio de Mesquita Filho, Departamento de Matemática, Faculdade de Ciências de Bauru, Bauru, AV. Luis Edmundo Carrijo Coube s/n, Vargem Limpa, CEP 17033360, SP, Brasil|Universidade Estadual Paulista Júlio de Mesquita Filho, Departamento de física, Faculdade de Ciências de Bauru, Bauru, AV. Luis Edmundo Carrijo Coube s/n, Vargem Limpa, CEP 17033360, SP, Brasil | - |
dc.description.affiliationUnesp | Universidade Estadual Paulista Júlio de Mesquita Filho, Departamento de Matemática, Faculdade de Ciências de Bauru, Bauru, AV. Luis Edmundo Carrijo Coube s/n, Vargem Limpa, CEP 17033360, SP, Brasil|Universidade Estadual Paulista Júlio de Mesquita Filho, Departamento de física, Faculdade de Ciências de Bauru, Bauru, AV. Luis Edmundo Carrijo Coube s/n, Vargem Limpa, CEP 17033360, SP, Brasil | - |
dc.identifier.doi | 10.2174/18779468113036660030 | - |
dc.rights.accessRights | Acesso restrito | - |
dc.relation.ispartof | Current Physical Chemistry | - |
dc.identifier.lattes | 6284168579617066 | - |
Appears in Collections: | Artigos, TCCs, Teses e Dissertações da Unesp |
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