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

• DOI: 10.1021/acs.jpcc.2c06789
• Publication Date: 2023-01-05T15:53:12Z
• Authors: Haibo Xue; José Manuel Vicen...; Shuxia Tao; Geert Brocks
• Keywords: Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 0104 chemical sciences

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 that are more likely to form under crystal growth conditions, such as vacancies or interstitials, antisites. We identify most prominent archetype inorganic CsPbI3, through first-principles density functional theory (DFT) calculations. find equilibrium conditions at room temperature, antisite Pb substituting Cs forms a concentration comparable those whereas other negligible. However, nonequilibrium thermal operating complexes also become important defects. Those antisite, and, lesser extent, PbI2 CsPbI3 units, I antisite. These only lead shallow inactive charge carrier traps, which testifies electronic perovskites. Under with quasi-Fermi level very close valence band, deeper traps can develop.