Influence of impurity configuration on electronic and optical properties of Ce-doped YVO₄: Semi-local & hybrid functionals

We investigate the impact of impurity configuration on electronic and optical properties of YVO₄ through application of plane-wave DFT. Since this crystal is a common host material for optical devices and it has been widely used as a phosphor and a laser host material, it is important to identify a correlation between impurity location and the intrinsic properties of the material. To further improve the accuracy of the results several semi-local and a hybrid functional are tested. To find the most stable structure among possible configurations of doping, the electronic structures and formation energies of the available configurations are calculated and compared. We report that while the valence is formed by O-2p orbitals and conduction is made of V-3d orbitals in all configurations, the band width varies with the impurity configuration. Additionally, the formation energy is changing depending on where the dopant is located. Then the absorption coefficient and the refractive index are obtained using a modified HSE functional.