Ab-initio simulations at the atomic scale of an exceptional experimental photoluminescence signal observed in Ce3+-doped Y2O3 sesquioxide system

Intense blue emission is observed in Ce3+-doped Y2O3 nanophosphors, successfully prepared by simple sol gel method. The nano-powder is characterized by diffractometry (XRD) and room temperature steady photoluminescence. The XRD analysis shows that the crystallite size is 10 nm. The excitation and emission observed bands are assigned to 4f-5d transition and investigated. VASP code is used to performed the first principle calculations study of Y2O3:Ce3+ nanomaterial system. The Ueff parameter is tuned to give best agreement with experimental results. Hybrid functional (HSE06) is used calculated the band gap of Y2O3 and 5d orbitals of Ce3+.