Influence of Sr doping on the photoelectronic properties of CsPbX₃ (X = Cl, Br, or I): a DFT investigation

To broaden the application of cesium lead halide perovskites, doping technology has been widely proposed. In this study, we calculated a 12.5% concentration of a Sr-doped CsPbX3 (X = Cl, Br, or I) perovskite via density functional theory. The results showed that the bandgap energy of the perovskite increased by 0.2-0.3 eV. The high symmetry points of the energy band changed from R to Gamma after Sr doping because the Sr doping affected the initial distribution of atomic orbital hybridization. In addition, optical absorption spectra after doping showed an obvious blueshift, whereas the absorption coefficient of CsPb0.875Sr0.125X3 had the same magnitude as undoped CsPbX3. Moreover, the effective masses of electrons and holes changed within a small range (0.01-0.03 m(0)) after Sr doping. According to the findings of this study, the CsPb0.875Sr0.125X3 perovskite is expected to become an ideal candidate material for designing photovoltaic and photoelectric devices.