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dc.contributor.authorOrhan, E.-
dc.contributor.authorPontes, F. M.-
dc.contributor.authorPinheiro, C. D.-
dc.contributor.authorLongo, Elson-
dc.contributor.authorPizani, P. S.-
dc.contributor.authorVarela, José Arana-
dc.contributor.authorLeite, E. R.-
dc.contributor.authorBoschi, T. M.-
dc.contributor.authorBeltran, A.-
dc.contributor.authorAndres, J.-
dc.identifier.citationJournal of the European Ceramic Society. Oxford: Elsevier B.V., v. 25, n. 12, p. 2337-2340, 2005.-
dc.description.abstractThin films of barium and strontium titanate (BST), synthesized by the polymeric precursor solution and spin coated on [Pt (140nm)/Ti (10 nM)/SiO2(1000 nm)/Si] substrates were found to be photoluminescent at room temperature when heat treated below 973 K, i.e. before their crystallization. First principles quantum mechanical techniques, based on density functional theory (DFT) were employed to study the electronic structure of two periodic models: one is standing for the crystalline BST thin film and the other one for the structurally disordered thin film. The aim is to compare the photoluminescence (PL) spectra of the crystalline and disordered thin films with their UV-vis spectra and with their computed electronic structures. The calculations show that new localized states are created inside the band gap of the crystalline model, as predicted by the UV-vis spectra. The study of the charge repartition in the structure before and after deformation of the periodic model shows that a charge gradient appears among the titanate clusters. This charge gradient, together with the new localized levels, gives favorable conditions for the trapping of holes and electrons in the structure, and thus to a radiative recombination process. Our models are not only consistent with the experimental data, they also allow to explain the relations between structural disorder and photoluminescence at room temperature. (c) 2005 Elsevier Ltd. All rights reserved.en
dc.publisherElsevier B.V.-
dc.sourceWeb of Science-
dc.subjectoptical propertiespt
dc.subjectBaTiO3 and titanatespt
dc.titleTheoretical and experimental study of the relation between photoluminescence and structural disorder in barium and strontium titanate thin filmsen
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)-
dc.contributor.institutionUniv Jaume 1-
dc.description.affiliationUniv Estadual Paulista, Inst Quim, BR-14801907 Araraquara, SP, Brazil-
dc.description.affiliationUniv Fed Sao Carlos, LIEC, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil-
dc.description.affiliationUniv Fed Sao Carlos, Dept Fis, BR-13565905 Sao Carlos, SP, Brazil-
dc.description.affiliationUniv Jaume 1, Dept Ciencies Expt, Castellon de La Plana 12080, Spain-
dc.description.affiliationUnespUniv Estadual Paulista, Inst Quim, BR-14801907 Araraquara, SP, Brazil-
dc.rights.accessRightsAcesso restrito-
dc.relation.ispartofJournal of the European Ceramic Society-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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