Design of High‐Performance OSL Dosimetric Materials: Prediction of Optically Stimulated Luminescence Properties in Doped BeO Based on Density Functional Theory

Beryllium oxide (BeO), as an optically stimulated luminescence (OSL) material, possesses unique application advantages in the field of radiation dosimetry due to its effective atomic number close to that of human tissues. To break through the limitation that the research and development of conventional BeO‐based OSL materials relies on extensive experimental exploration, the density functional theory calculation method is introduced into the study of doped BeO systems in this work. The optical properties of Li‐, Na‐, K‐, and Cu‐doped BeO systems were systematically investigated. The obtained results show a generally good agreement with publicly reported experimental observation data, which to a certain extent validates the rationality of the calculation method adopted in this work for dopant performance prediction and is expected to provide a feasible theoretical reference for the subsequent screening of doping components in BeO‐based OSL materials. Based on this foundation, this study further conducted predictive investigations on the optical properties of Cu─Dy and Cu─Er, as well as Cu─Dy─Er‐doped BeO systems. The preliminary results indicate that multielement doped BeO systems exhibit potential advantages over single‐element doped systems at the theoretical prediction level.