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Title: Energy transfer, structural and luminescent properties of the color tunable Phosphor Y2WO6:Sm3+
Author: Espinoza, D.
Allan, N.L.
Castillo, R.
Conejeros Espíndola, Sergio
Brito, I.
Martin, I. R.
Alemany i Cahner, Pere
Llanos, Jaime
Keywords: Luminescència
Propietats òptiques
Difracció de raigs X
Optical properties
X-rays diffraction
Issue Date: 1-May-2020
Publisher: Elsevier B.V.
Abstract: Inorganic phosphors based on monoclinic Y2WO6 doped with Sm3þ ions were prepared via conventional solid-state reactions at high temperature. A total of six samples were obtained with different Sm3þ concentrations (0e9%). The purity of the as-prepared phases was checked by powder X-ray diffraction (PXRD). The excitation, emission, and time-resolved emission spectra were examined in detail. The experimental decay curves were fitted to the InokutieHirayama model, showing that the Sm3þ ions form clusters at all compositions. Periodic hybrid density functional theory calculations were also carried out on the undoped material and on 144-atom supercells of stoichiometry Y1.9375Sm0.0625WO6 and Y1.875Sm0.125WO6. The different coordination environments at the Y1, Y2 and Y3 sites are analysed in detail. The calculated structure and band gap of Y2WO6 are in good agreement with experiment with one potentially important discrepancy in a Y3eO bond length. The thermodynamically favoured substitution sites for Sm, Y2 and Y3, in the supercell are not those observed under the preparation conditions used here, since the experimental Rietveld analysis suggests occupation of Y1 at all concentrations. Analogous calculations for the Eu- doped system highlight marked differences between Eu and Sm despite their similar ionic sizes. The calculated densities of states show the position of the 4f levels in the band gap depend on the sites occupied by the dopants and thus expect marked differences in the luminescence spectra, opening up possibilities for tuning device performance.
Note: Versió postprint del document publicat a:
It is part of: Journal of Alloys and Compounds, 2020, vol. 835, p. 155381
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ISSN: 0925-8388
Appears in Collections:Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Ciència dels Materials i Química Física)

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