Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI₃.

ABSTRACT: Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more likely to form under crystal growth conditions, such as compound vacancies or interstitials, and antisites. We identify the most prominent defects in the archetype inorganic perovskite CsPbI₃, through first-principles density functional theory (DFT) calculations. We find that under equilibrium conditions at room temperature, the antisite of Pb substituting Cs forms in a concentration comparable to those of the most prominent point defects, whereas the other compound defects are negligible. However, under nonequilibrium thermal and operating condit

SUBMITTER: Xue H 

PROVIDER: S-EPMC9869396 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature