Fine-Tuning the Dipole Moment of Asymmetric Non-Fullerene Acceptors Enabling Efficient and Stable Organic Solar Cells

Modifying molecular conjugation has been demonstrated as an effective strategy to enhance the photovoltaic performance of the non-fullerene small molecule acceptors (SMAs), which would regulate the molecular packing and nanoscale morphology in the active layer of organic solar cells (OSCs). Here, two novel SMAs PTIC-4Cl and PT2IC-4Cl are designed and synthesized by expanding the core unit of TB-4Cl in one or two directions. The effects of how to expand the conjugation length on the absorption property, energy levels, dipole moment, and solubility are studied via theoretical calculation and experiments. Compared to PT2IC-4Cl, PTIC-4Cl with a more asymmetric structure exhibits the larger dipole moment and enhanced intermolecular packing. The PTIC-4Cl-based OSCs exhibit a favorable morphology and balanced charge transport, thereby leading to the highest power conversion efficiencies. In addition, PTIC-4Cl-based devices show outstanding thermal and air stability. These results reveal that fine-tuning the dipole moment via rationally expanding the conjugation in asymmetric A-D1A'D2-A-type non-fullerene acceptors is critical to achieve high-performance OSCs.