Stereoisomeric Non-Fullerene Acceptors-Based Organic Solar Cells

Chiral alkyl chains are ubiquitously observed in organic semiconductor materials and can regulate solution processability and active layer morphology, but the effect of stereoisomers on photovoltaic performance has rarely been investigated. For the racemic Y-type acceptors widely used in organic solar cells, it remains unknown if the individual chiral molecules separate into the conglomerate phase or if racemic phase prevails. Here, the photovoltaic performance of enantiomerically pure Y6 derivatives, (S,S)/(R,R)-BTP-4F, and their chiral mixtures are compared. It is found that (S,S) and (R,R)-BTP-4F molecule in the racemic mixtures tends to interact with its enantiomer. The racemic mixtures enable efficient light harvesting, fast hole transfer, and long polaron lifetime, which is conducive to charge generation and suppresses the recombination losses. Moreover, abundant charge diffusion pathways provided by the racemate contribute to efficient charge transport. As a result, the racemate system maximizes the power output and minimizes losses, leading to a higher efficiency of 18.16% and a reduced energy loss of 0.549 eV, as compared to the enantiomerically pure molecules. This study demonstrates that the chirality of non-fullerene acceptors should receive more attention and be designed rationally to enhance the efficiency of organic solar cells. Stereoisomerism plays an important role in regulating molecular interaction, aggregation structures, and photovoltaic performance. Racemic mixtures made of equal molar ratio of enantiomerically pure (S,S)- and (R,R)-BTP-4F exhibit a higher power conversion efficiency as compared to individual chiral molecules, benefiting from long polaron lifetime, fast hole transfer, and efficient charge transport.image

Automated summary

The effect of stereoisomers on the photovoltaic performance of organic semiconductor materials has been rarely investigated. This study compares the photovoltaic performance of enantiomerically pure Y6 derivatives and their chiral mixtures. It is found that the racemic mixtures exhibit efficient light harvesting, fast hole transfer, and long polaron lifetime, leading to a higher power conversion efficiency and reduced energy loss compared to the enantiomerically pure molecules. This study highlights the importance of chirality in designing organic solar cells for enhanced efficiency.