Photoluminescence emissions of Ca1−xWO4:xEu3+: Bridging between experiment and DFT calculations

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 co-precipitation 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.