Defect Passivation for Perovskite Solar Cells: from Molecule Design to Device Performance

Abstract Perovskite solar cells (PSCs) are a promising third‐generation photovoltaic (PV) technology developed rapidly in recent years. Further improvement of their power conversion efficiency is focusing on reducing the non‐radiative charge recombination induced by the defects in metal halide perovskites. So far, defect passivation by the organic small molecule has been considered as a promising approach for boosting the PSC performance owing to their large structure flexibility adapting to passivating variable kinds of defect states and perovskite compositions. Here, the recent progress of defect passivation toward efficient and stable PSCs was reviewed from the viewpoint of molecular structure design and device performance. To comprehensively reveal the structure‐performance correlation of passivation molecules, it was separately discussed how the functional groups, organic frameworks, and side chains affect the corresponding PV parameters of PSCs. Finally, a guideline was provided for researchers to select more suitable passivation agents, and a perspective was given on future trends in development of passivation strategies.