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

Abstract

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 Γ 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 CsPb_0.875Sr_0.125X₃ had the same magnitude as undoped CsPbX₃. Moreover, the effective masses of electrons and holes changed within a small range (0.01–0.03 m₀) after Sr doping. According to the findings of this study, the CsPb_0.875Sr_0.125X₃ perovskite is expected to become an ideal candidate material for designing photovoltaic and photoelectric devices.