The invention discloses a defect regulation and control method for improving the
phase stability of inorganic
perovskite CsPbI3, and the method comprises the steps: firstly constructing different defect models for CsPbI3, carrying out the structural optimization of the defect models and an initial CsPbI3 structure, carrying out the calculation of a
phase change barrier based on the optimized structure, determining the influence of the atom
vacancy defect concentration on the stability, and carrying out the calculation of the
phase change barrier. The method comprises the following steps: firstly, selecting a CsPbI3 model, then, carrying out
metal ion doping replacement on the initial CsPbI3 model, carrying out structure optimization on the replaced model, finally, carrying out formation energy calculation on the optimized structure, and determining the optimal doped and replaced
metal ion, thereby completing the defect regulation and control of the CsPbI3
phase stability. According to the scheme of the invention, based on the formation of the
metal ions capable of determining the optimal
doping and replacement of the inorganic
perovskite CsPbI3 material, the optimal regulation and control of the defects of the inorganic
perovskite CsPbI3 material are realized, the service life of the
perovskite solar cell is remarkably prolonged, the
solar cell is enabled to convert
solar energy into
electric energy more effectively, and the efficiency of the
solar cell is improved. The power generation capability of the
solar cell is improved, and the cost is effectively saved.