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dc.contributor.authorCavalcante, Laécio S.
dc.contributor.authorMoraes, E.
dc.contributor.authorAlmeida, M.A.P.
dc.contributor.authorDalmaschio, C.J.
dc.contributor.authorBatista, N.C.
dc.contributor.authorVarela, José A.
dc.contributor.authorLongo, Elson
dc.contributor.authorSiu Li, Máximo
dc.contributor.authorAndrés, Juan
dc.contributor.authorBeltrán Flors, Armando
dc.date.accessioned2014-05-09T17:42:56Z
dc.date.available2014-05-09T17:42:56Z
dc.date.issued2013
dc.identifier.issn0277-5387
dc.identifier.urihttp://hdl.handle.net/10234/91930
dc.description.abstractIn this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate ( -ZnMoO4) microcrystals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by means of X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectroscopies. Their optical properties were investigated by ultraviolet-visible (UV-vis) absorption spectroscopy and PL measurements. First-principles quantum mechanical calculations based on the density functional theory at the B3LYP calculation level have been carried out. XRD patterns, Rietveld refinement, FT-Raman and FT-IR spectra showed that these crystals have a wolframite-type monoclinic structure. The Raman and IR frequencies experimental results are in reasonable agreement with theoretically calculated results. UV-vis absorption measurements shows an optical band gap value of 3.17 eV, while the calculated band structure has a value of 3.22 eV. The density of states indicate that the main orbitals involved in the electronic structure of -ZnMoO4 crystals are (O2p-valence band and Mo 4d-conduction band). Finally, PL properties of -ZnMoO4 crystals are explained by distortions effects in octahedral [ZnO6] and [MoO6] clusters and inhomogeneous electronic distribution into the lattice with the electron density map.ca_CA
dc.format.extent41 p.ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherElsevierca_CA
dc.relation.isPartOfPolyhedron, 2013, April, Volume 54ca_CA
dc.subjectZnMoO4ca_CA
dc.subjectRamanca_CA
dc.subjectDefectsca_CA
dc.subjectBand gapca_CA
dc.subjectDFTca_CA
dc.subjectPhotoluminescenceca_CA
dc.titleA combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystalsca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttp://dx.doi.org/10.1016/j.poly.2013.02.006
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessca_CA
dc.relation.publisherVersionhttp://ac.els-cdn.com/S0277538713000934/1-s2.0-S0277538713000934-main.pdf?_tid=301415a2-d7a1-11e3-8e89-00000aacb35d&acdnat=1399657484_eddadcf07a23c4717bc2e4db44eaf921ca_CA


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