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Revisiting the Iodine Vacancy Surface Defects to Rationalize Passivation Strategies in Perovskite Solar Cells.

Current knowledge on the nature of surface iodine vacancies (VI), which are important for the photovoltaic performance and stability of perovskite solar cells, is debatable. We investigated VI on a stable MAI-terminated CH3NH3PbI3 (MAPbI3) surface. First-principles calculations indicated the sensitivity of the atomic structure of surface VI to the charge states and locations on the surface layer. VI in the outermost layer are benign; however, those near the surface can be detrimental. Illumination can promote the diffusion of VI from the outermost layer into the bulk, making them detrimental. There are two mechanisms for the surface passivation of VI: (i) passivation in the second layer to eliminate deep-state VI and (ii) passivation in the outermost layer to inhibit VI diffusion upon illumination (working condition of solar cells). This work rationalizes contradictory reports on the surface properties of halide perovskites and proposes insights into their surface passivation to fabricate high-performing solar cells.