Combined experimental and theoretical investigations of the photoluminescent behavior of Ba(Ti,Zr)O-3 thin films

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dc.contributor.authorCavalcante, L. S.
dc.contributor.authorGurgel, M. F. C.
dc.contributor.authorParis, E. C.
dc.contributor.authorSimoes, A. Z.
dc.contributor.authorJoya, M. R.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorPizani, P. S.
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T14:18:05Z
dc.date.available2014-05-20T14:18:05Z
dc.date.issued2007-11-01
dc.description.abstractThe correlation between experimental data and theoretical calculations have been investigated to explain the photoluminescence at room temperature of Ba(Ti0.75Zr0.25)O-3 (BTZ) thin films prepared by the polymeric precursor method. The degree of structural order-disorder was investigated by X-ray diffraction, Fourier transform infrared spectroscopy, ultraviolet-visible absorption spectroscopy and photoluminescence (PL) measurements. First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models. The electronic properties are analyzed and the relevance of the present theoretical and experimental results on the PL behavior is discussed. The presence of localized electronic levels and a charge gradient in the band gap due to a break in symmetry, are responsible for the PL in disordered BTZ lattice. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.en
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, Lab Interdisciplinar Electroquim Ceram, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, Inst Quim, Dept Quim Fis, Lab Interdisciplinar Ceram, BR-14801907 Araraquara, SP, Brazil
dc.description.affiliationUniv Fed Sao Carlos, Dept Fis, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Inst Quim, Dept Quim Fis, Lab Interdisciplinar Ceram, BR-14801907 Araraquara, SP, Brazil
dc.format.extent6416-6426
dc.identifierhttp://dx.doi.org/10.1016/j.actamat.2007.07.049
dc.identifier.citationActa Materialia. Oxford: Pergamon-Elsevier B.V., v. 55, n. 19, p. 6416-6426, 2007.
dc.identifier.doi10.1016/j.actamat.2007.07.049
dc.identifier.issn1359-6454
dc.identifier.urihttp://hdl.handle.net/11449/25450
dc.identifier.wosWOS:000251201100003
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofActa Materialia
dc.relation.ispartofjcr6.036
dc.relation.ispartofsjr3,263
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectthin filmspt
dc.subjectoptical materialspt
dc.subjectorder-disorder phenomenapt
dc.subjectab initio electron theorypt
dc.subjectdensity functional theorypt
dc.titleCombined experimental and theoretical investigations of the photoluminescent behavior of Ba(Ti,Zr)O-3 thin filmsen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.lattes3573363486614904[4]
unesp.author.orcid0000-0003-2535-2187[4]
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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Artigos - Físico Química - IQ