Effect of surface intrinsic defects on the structural stability and electronic properties of the all-inorganic halide perovskite CsPbI3(0 0 1) film

Abstract The effect of surface intrinsic defects on the structural stability and electronic properties of the all-inorganic halide perovskite CsPbI3(001) film have been investigated systematically using first-principles calculations based on density functional theory. The calculated results indicate that the surface with CsI termination is more stable than that with PbI2 termination under all considered equilibrium growth conditions. The formation of vacancy depends on the thermodynamic equilibrium conditions. The anion vacancy is the dominate defect under Pb-rich condition and the cation vacancy prefers to form under I-rich condition. The cation vacancies show the p-type semiconductor characteristic. The anion vacancies all are present the n-type semiconductor characteristic. The results may provide the theory basis and guidance for improvement of stable all-inorganic halide perovskite.