A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals
Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
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Data(s) |
27/05/2014
27/05/2014
30/04/2013
|
Resumo |
In 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 |
13-25 |
Identificador |
http://dx.doi.org/10.1016/j.poly.2013.02.006 Polyhedron, v. 54, p. 13-25. 0277-5387 http://hdl.handle.net/11449/75188 10.1016/j.poly.2013.02.006 WOS:000318393300003 2-s2.0-84874608206 |
Idioma(s) |
eng |
Relação |
Polyhedron |
Direitos |
closedAccess |
Palavras-Chave | #Band gap #Defects #DFT #Photoluminescence #Raman #ZnMoO4 |
Tipo |
info:eu-repo/semantics/article |