Research on optical properties of Eu3+ doped bismuth silicate crystals based on first principles

Abstract

This paper is based on the first principles of density functional theory and uses the virtual crystal approximation method to calculate and analyze the optical properties of differently proportioned Eu3+-doped Bismuth silicate (Bi4Si3O12, or BSO). The results show that minor Eu3+ doping (1/12–1/3) improves the polarization ability of BSO and reduces energy loss. Additionally, doping an appropriate amount of Eu3+ (1/12–1/3) can improve light absorption and transmission of BSO to some extent. That is to say, Eu3+ doping improves the response of BSO to infrared light, and the absorption capacity in the ultraviolet and visible light regions is also enhanced. The theoretical research in this paper elucidates the changes in the optical properties of BSO after doping with Eu3+, providing a theoretical basis for expanding its application as a scintillation crystal in high-energy physics experiments, nuclear medicine, and other fields.