A first-principles investigation on the luminescence emissions of BaZrO3 obtained by microwave-assisted hydrothermal method

First-principles calculations were used as a tool to set the comprehension over radio-photoluminescence properties of BaZrO3 prepared through microwave-assisted hydrothermal method. A systematic study of the influence of lattice defects on the electronic structure was carried out. Schottky, Frenkel and interstitial defects were taken into account in an attempt to find the midgap states responsible for luminescence. Barium and zirconium Schottky defects presented midgap states that can be associated to the photoluminescence emission while interstitial zirconium can lead to more stable medium range defects associated to the radioluminescence emission of barium zirconate. When both defects appear simultaneously the electronic structure is unable of luminescence emissions explaining the transition from photo to radioluminescence regime observed experimentally with synthesis time.