A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals

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Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorCavalcante, L. S.-
Autor(es): dc.creatorMoraes, E.-
Autor(es): dc.creatorAlmeida, M. A P-
Autor(es): dc.creatorDalmaschio, C. J.-
Autor(es): dc.creatorBatista, N. C.-
Autor(es): dc.creatorVarela, José Arana-
Autor(es): dc.creatorLongo, Elson-
Autor(es): dc.creatorSiu Li, M.-
Autor(es): dc.creatorAndrés, J.-
Autor(es): dc.creatorBeltrán, A.-
Data de aceite: dc.date.accessioned2021-03-10T19:54:29Z-
Data de disponibilização: dc.date.available2021-03-10T19:54:29Z-
Data de envio: dc.date.issued2014-05-27-
Data de envio: dc.date.issued2014-05-27-
Data de envio: dc.date.issued2013-04-30-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.poly.2013.02.006-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/75188-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/75188-
Descrição: dc.descriptionIn this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate (β-ZnMoO4) microcrystals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by 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 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 β-ZnMoO4 crystals are (O 2p-valence band and Mo 4d-conduction band). Finally, PL properties of β-ZnMoO4 crystals are explained by means of distortions effects in octahedral [ZnO6] and [MoO6] clusters and inhomogeneous electronic distribution into the lattice with the electron density map. © 2013 Elsevier Ltd. All rights reserved.-
Formato: dc.format13-25-
Idioma: dc.languageen-
Relação: dc.relationPolyhedron-
Relação: dc.relation2.067-
Relação: dc.relation0,472-
Direitos: dc.rightsclosedAccess-
Palavras-chave: dc.subjectBand gap-
Palavras-chave: dc.subjectDefects-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectPhotoluminescence-
Palavras-chave: dc.subjectRaman-
Palavras-chave: dc.subjectZnMoO4-
Título: dc.titleA combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals-
Tipo de arquivo: dc.typelivro digital-
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