A theoretical analysis of the TiO2/Sn doped (110) surface properties
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Data
2005-04-10
Autores
Sambrano, JR
Nobrega, G. F.
Taft, C. A.
Andres, J.
Beltran, A.
Título da Revista
ISSN da Revista
Título de Volume
Editor
Elsevier B.V.
Resumo
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.
Descrição
Palavras-chave
TiO2, SnO2, mixed oxide, doping process, DFT, semiconductor surface
Como citar
Surface Science. Amsterdam: Elsevier B.V., v. 580, n. 1-3, p. 71-79, 2005.