Lowly Fused Non-Fullerene Acceptors Towards Efficient Organic Solar Cells Enabled by Isomerization

Two lowly fused non-fullerene acceptors (NFAs) with isomeric structures, named as BTP-out-4F and BTP-in-4F, were developed by tailoring the fused 7-ring central core of Y6 into a lowly fused 5-ring linked with two octyloxythiophene bridges. BTP-out-4F with octyloxy side chains away from the central core exhibited large steric hindrance that restrained the rotational freedom between the thiophene bridge and end group but maintained free rotation between the central core and the thiophene bridge. In contrast, BTP-in-4F with octyloxy side chains close to the central core had much lower rotation freedom due to the non-covalent SMIDLINE HORIZONTAL ELLIPSISO interactions locked the central core, thiophene bridge and end group simultaneously, making BTP-in-4F have higher molecular crystallinity. On the other hand, the optical properties, energy levels and the blend morphology properties were significantly influenced, leading to distinctive photovoltaic performances. BTP-out-4F formed favorable energy level alignment and morphology when matching with PBDB-T donor, thus its device realized a much higher PCE of 13.32%, which was over 13 times than that of BTP-in-4F based device (PCE=0.97%).

Automated summary

Two lowly fused non-fullerene acceptors, BTP-out-4F and BTP-in-4F, were developed with isomeric structures. BTP-out-4F exhibited larger steric hindrance and maintained free rotation between the central core and thiophene bridge, while BTP-in-4F had lower rotation freedom due to non-covalent interactions. These differences in structure and properties led to distinct photovoltaic performances, with BTP-out-4F achieving a much higher PCE compared to BTP-in-4F.