The electronic structure and photoluminescence properties of BiOCl:Eu3+ from first-principles calculations

Europium-doped luminescent heavy metal bismuth oxychloride has been investigated by first-principles calculation, and the crystal structure, electronic structure, and optical properties of pure BiOCl and Eu-doped BiOCl have been examined and compared. Based on the calculated results, the luminescence properties and mechanism of Eu-doped BiOCl has been discussed. Owing to the unique layered structure, BiOCl host could produce enough separated electron-hole pairs, under UV-light excitation. Furthermore, because the energy levels (5D0) of Eu3+ is matched with the energy bands (the bottom of conduction band) of BiOCl, the energy transport and charge transfer from host to luminescence center can be efficiently carried out. Thus, the photoluminescence of Eu3+ could be enhanced in the matrix of BiOCl. These findings are helpful to understand previously published experimental results, and to improve novel luminescence materials.