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Wang Yan,Wen Jun,Zheng Jiangyun,Deng Zhifeng,Zhou Yueyu,Jiang Guisheng,Xia Qiangsheng,He Enjie,Ning Lixin 한국물리학회 2021 Current Applied Physics Vol.26 No.-
Thermodynamic properties, electronic structures and spectroscopic properties of defects and Ce3+ in Y2O3 are studied by using the hybrid density functional theory associated with multi-reference configuration interaction ab-initio calculations. Thermodynamic transition energy levels of the easily generated oxygen vacancies in the host are analyzed according to HSE06-calculated formation energies, which may be conducive to interpretations of the persistent luminescence (PersL) of Y2O3-based phosphors. Besides, the locations of impurity states (caused by VO and Ce3+) in energy bands are obtained from derived density of states. Moreover, energies and oscillator strengths of 4f1 → 5d1 5 transitions of Ce3+ ions (at Y1 and Y2 sites) calculated from the CASSCF/CASPT2/ RASSI SO method agree reasonably well with experimental excitation spectra of Y2O3: Ce3+ phosphors, achieving the assignment of excitation spectra. The presented calculations can be applied to identify luminescent centers in Ce3+-doped phosphors and reveals possible native defects and their roles in the PersL of phosphors.