Tuning Isomerism Effect in Organic Bulk Additives Enables Efficient and Stable Perovskite Solar Cells

Abstract Organic additives with multiple functional groups have shown great promise in improving the performance and stability of perovskite solar cells. The functional groups can passivate undercoordinated ions to reduce nonradiative recombination losses. However, how these groups synergistically affect the enhancement beyond passivation is still unclear. Specifically, isomeric molecules with different substitution patterns or molecular shapes remain elusive in designing new organic additives. Here, we report two isomeric carbazolyl bisphosphonate additives, 2,7-CzBP and 3,6-CzBP. The isomerism effect on passivation and charge transport process was studied. The two molecules have similar passivation effects through multiple interactions, e.g., P = O···Pb, P = O···H–N and N–H···I. 2,7-CzBP can further bridge the perovskite crystallites to facilitates charge transport. Power conversion efficiencies (PCEs) of 25.88% and 21.04% were achieved for 0.09 cm 2 devices and 14 cm 2 modules after 2,7-CzBP treatment, respectively. The devices exhibited enhanced operational stability maintaining 95% of initial PCE after 1000 h of continuous maximum power point tracking. This study of isomerism effect hints at the importance of tuning substitution positions and molecular shapes for organic additives, which paves the way for innovation of next-generation multifunctional aromatic additives.