Strong violet–blue light photoluminescence emission at room temperature in SrZrO3: Joint experimental and theoretical study

Ultrafine ordered and disordered SrZrO3 powders were prepared by the polymeric precursor method. The structural evolution from structural disorder to order was monitored by X-ray diffraction and X-ray absorption near-edge spectroscopy. Complex cluster vacancies [ZrO5·VOZ]and[SrO11·VOZ] (where VOZ=VOX, VOandVO) were proposed for disordered powders. The intense violet–blue light photoluminescence emission measured at room temperature in the disordered powders was attributed to complex cluster vacancies. High-level quantum mechanical calculations within the density functional theory framework were used to interpret the experimental results.