Photoluminescence emissions of Ca1_xWO4:xEu3+: Bridging between experiment and DFT calculations

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Fernandes Gouveia, Amanda ; Assis, Marcelo ; Ribeiro, Lara Kelly ; Brandao Lima, Aline Estefany ; Gomes, Eduardo de Oliveira ; Souza, Daniele ; Galvao, Yara Gobato ; Viana Rosa, Ieda Lucia ; da Luz, Geraldo Eduardo ; Guillamon, Eva ; Longo, Elson ; Andres, Juan ; San-Miguel, Miguel Angel

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF RARE EARTHS; v. 40, n. 10, p. 8-pg., 2022-10-01.

Resumo

In this work, the impact of the doping process on the photoluminescence emission of CaWO4 as a function of the concentration of Eu3+ cation (0.01 mol%, 0.02 mol%, 0.04 mol%, 0.06 mol%, 0.08 mol%, and 0.10 mol%) is discussed in detail. Ca1_xWO4:xEu3+ samples were successfully synthesized by a simple coprecipitation method followed by microwave irradiation. The blue shift in the absorption edge confirms the quantum confinement effect and the band gap energy covers the range from 3.91 to 4.18 eV, as the amount of Eu3+ cations increases. The experimental results are sustained by first-principles calculations, at the density functional theory level, to decipher the geometry and electronic properties, thereby enabling a more accurate and direct comparison between theory and experiment for the Ca1_xWO4:xEu3+ structure. (c) 2021 The Authors. Published by Elsevier B.V. on behalf of Chinese Society of Rare Earths. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). (AU)

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