Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber

Abstract

Thin-film solar cells based on Methylammonium triiodideplumbate (CH₃NH₃PbI₃) halide perovskites have recently shown remarkable performance. First-principle calculations show that CH₃NH₃PbI₃ has unusual defect physics: (i) Different from common p-type thin-film solar cell absorbers, it exhibits flexible conductivity from good p-type, intrinsic to good n-type depending on the growth conditions; (ii) Dominant intrinsic defects create only shallow levels, which partially explain the long electron-hole diffusion length and high open-circuit voltage in solar cell. The unusual defect properties can be attributed to the strong Pb lone-pair s orbital and I p orbital antibonding coupling and the high ionicity of CH₃NH₃PbI₃.