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A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals
dc.contributor.author | Cavalcante, Laécio Santos | |
dc.contributor.author | Moraes, E. | |
dc.contributor.author | Almeida, M.A.P. | |
dc.contributor.author | Dalmaschio, C.J. | |
dc.contributor.author | Batista, N.C. | |
dc.contributor.author | Varela, José A. | |
dc.contributor.author | Longo, Elson | |
dc.contributor.author | Siu Li, Maximo | |
dc.contributor.author | Andres, Juan | |
dc.contributor.author | Beltran, Armando | |
dc.date.accessioned | 2014-05-09T17:42:56Z | |
dc.date.available | 2014-05-09T17:42:56Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 0277-5387 | |
dc.identifier.uri | http://hdl.handle.net/10234/91930 | |
dc.description.abstract | In 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.extent | 41 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Elsevier | ca_CA |
dc.relation.isPartOf | Polyhedron, 2013, April, Volume 54 | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/CNE/1.0/ | * |
dc.subject | ZnMoO4 | ca_CA |
dc.subject | Raman | ca_CA |
dc.subject | Defects | ca_CA |
dc.subject | Band gap | ca_CA |
dc.subject | DFT | ca_CA |
dc.subject | Photoluminescence | ca_CA |
dc.title | A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1016/j.poly.2013.02.006 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | http://ac.els-cdn.com/S0277538713000934/1-s2.0-S0277538713000934-main.pdf?_tid=301415a2-d7a1-11e3-8e89-00000aacb35d&acdnat=1399657484_eddadcf07a23c4717bc2e4db44eaf921 | ca_CA |
dc.type.version | info:eu-repo/semantics/acceptedVersion | ca_CA |
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