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

Author(s):Show less -

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

• Document type: Journal article
• Source: JOURNAL OF RARE EARTHS; v. 40, n. 10, p. 8-pg., 2022-10-01.

Abstract

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)

• FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
• Grantee: Alex Antonelli
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 19/01732-1 - Photocatalytic activity of multifunctional semiconductors: influence of morphology and electron injection
• Grantee: Amanda Fernandes Gouveia
• Support Opportunities: Scholarships in Brazil - Post-Doctoral