Photoluminescence emissions of Ca1−WO4:xEu3+: Bridging between experiment and DFT calculations

Autor:	Marcelo Assis, Aline Estefany Brandão Lima, Eduardo O. Gomes, Juan Andrés, Elson Longo, Daniele de Souza, Eva Guillamón, Yara Gobato Galvão, Amanda F. Gouveia, Miguel A. San-Miguel, Lara Kelly Ribeiro, Ieda Lúcia Viana Rosa, Geraldo E. Luz
Rok vydání:	2022
Předmět:	rare earths Range (particle radiation) Potential well Photoluminescence Materials science Band gap Doping Analytical chemistry General Chemistry DFT calculations xEu3+ [Ca1−xWO4] Blueshift Absorption edge Geochemistry and Petrology photoluminescence emissions Density functional theory
Zdroj:	Repositori Universitat Jaume I Universitat Jaume I
ISSN:	1002-0721
Popis:	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 co-precipitation method followed by microwave irradiation. The blue shift in the absorption edge confirmed the quantum confinement effect and the band gap energy cover 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. Funding for open access charge: CRUE-Universitat Jaume I
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::805ffe5439e7d4e0295a0182b49b48ed https://doi.org/10.1016/j.jre.2021.08.023 Zobrazit plný text záznamu Full Text from ScienceDirect