Prediction and assignment of site occupation and energy levels for Pb2+ ions in crystal hosts

The environmental factor he of the host was calculated quantitatively in Pb2+-doped 23 compounds based on the dielectric theory of chemical bond for complex crystals. The relationship between the A band energy EA of Pb2+ and the environmental factor he was intensively studied. The results indicate that EA of Pb2+ decreases linearly with increasing of he. A linear model was proposed which allows us to correctly predict and assign the site occupations and the position of A band for Pb2+-doped compounds if the crystal structure and the refraction index were known. Applied to SrGa2O4:Pb2+, CaAl2B2O7:Pb2+ and SrAl2B2O7:Pb2+, the theoretical predictions are in very good agreement with the experimental data. In SrGa2O4:Pb2+, the excitation spectrum of Pb2+ from two different cation sites was identified: the higher energy band of A (265 nm) from the site of Sr2, and the lower ones (280 nm) from the site of Sr1.