Theoretical analysis of optical spectra of Ce3+ in multi-sites host compounds

Theoretical analysis of optical properties of two recently synthesized phosphors with the Ce3+ ions (Na3LuSi2O7 and NaSr4(BO3)3) was performed. The exchange charge model of crystal field was used to calculate the crystal field parameters and cerium 5d states splittings for each site in Na3LuSi2O7. Analysis of vibronic coupling of Ce3+ in NaSr4(BO3)3 resulted in a quantitative modeling and theoretical simulation of the experimental spectra. Electronic energy levels, vibrational frequencies and ion-lattice vibronic coupling strength are determined specifically for Ce3+ at different sites. The performed analysis allows for getting detailed description of the optical properties of trivalent cerium in the considered crystals and provides a general guide to understanding and characterizing other Ce3+ activated phosphors. - Highlights: • Crystal field splitting of the Ce3+ 5d states in Na3LuSi2O7 was calculated. • Emission band of the Ce3+ 5d–4f emission in Na3Sr4(BO3)3 was modeled. • Presented approach can be applied to other Ce3+ doped crystals