A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals
Visualitza/
Impacte
Scholar |
Altres documents de l'autoria: Cavalcante, Laécio Santos; Moraes, E.; Almeida, M.A.P.; Dalmaschio, C.J.; Batista, N.C.; Varela, José A.; Longo, Elson; Siu Li, Maximo; Andres, Juan; Beltran, Armando
Metadades
Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadades
Títol
A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystalsAutoria
Data de publicació
2013Editor
ElsevierISSN
0277-5387Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://ac.els-cdn.com/S0277538713000934/1-s2.0-S0277538713000934-main.pdf?_tid=3 ...Versió
info:eu-repo/semantics/acceptedVersionResum
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 ... [+]
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. [-]
Publicat a
Polyhedron, 2013, April, Volume 54Drets d'accés
http://rightsstatements.org/vocab/CNE/1.0/
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
Apareix a les col.leccions
- QFA_Articles [813]