Li Meicong, Zhang Zheng, Zhao Qiang, Huang Mei, Ouyang Xiaoping
State Key Laboratory of Disaster Prevention & Reduction for Power Grid Transmission and Distribution Equipment, State Grid Hunan Electric Power Company Disaster Prevention and Reduction Center Changsha 410129 China.
Beijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University Beijing 102206 China
RSC Adv. 2023 Mar 24;13(14):9615-9623. doi: 10.1039/d2ra07988g. eCollection 2023 Mar 20.
A cuprous iodide (CuI) crystal is considered to be one of the inorganic scintillator materials with the fastest time response, which is expected to play an important role in the field of γ and X rays detection in the future. To improve the detection performance of the CuI scintillator, the effects of element doping on the electronic structure and optical properties of the γ-CuI were investigated by using the first principles calculation method. It was found that Li and Na doping increases the band gap of the γ-CuI scintillator, while Cs, F, Cl, and Br doping decreases the band gap. The optical absorption coefficient of the γ-CuI scintillator is decreased by the Li and Na doping, and the Cs, F, Cl, and Br doping has little effect on the optical absorption coefficient. The effects of the Tl doping on the electronic structure and optical properties of the γ-CuI scintillator depends on its concentration. Based on the changes in the electronic structure and optical properties, we conclude that the Cs, F, Cl, and Br doping might be a good method that can enhance the detection performance of the γ-CuI scintillator.
碘化亚铜（CuI）晶体被认为是时间响应最快的无机闪烁体材料之一，有望在未来的γ射线和X射线检测领域发挥重要作用。为了提高CuI闪烁体的检测性能，采用第一性原理计算方法研究了元素掺杂对γ-CuI电子结构和光学性质的影响。研究发现，Li和Na掺杂会增加γ-CuI闪烁体的带隙，而Cs、F、Cl和Br掺杂会降低带隙。Li和Na掺杂会降低γ-CuI闪烁体的光吸收系数，而Cs、F、Cl和Br掺杂对光吸收系数影响不大。Tl掺杂对γ-CuI闪烁体电子结构和光学性质的影响取决于其浓度。基于电子结构和光学性质的变化，我们得出结论，Cs、F、Cl和Br掺杂可能是一种能够提高γ-CuI闪烁体检测性能的良好方法。
