Revealing the Sole Impact of Acceptor's Molecular Conformation to Energy Loss and Device Performance of Organic Solar Cells through Positional Isomers

Two new fused-ring electron acceptor (FREA) isomers with nonlinear and linear molecular conformation, m-BAIDIC and p-BAIDIC, are designed and synthesized. Despite the similar light absorption range and energy levels, the two isomers exhibit distinct electron reorganization energies and molecular packing motifs, which are directly related to the molecular conformation. Compared with the nonlinear acceptor, the linear p-BAIDIC shows more ordered molecular packing and higher crystallinity. Furthermore, p-BAIDIC-based devices exhibit reduced nonradiative energy loss and improved charge transport mobilities. It is beneficial to enhance the open-circuit voltage (V_OC) and short-current current density (J_SC) of the devices. Therefore, the linear FREA, p-BAIDIC yields a relatively higher efficiency of 7.71% in the binary device with PM6, in comparison with the nonlinear m-BAIDIC. When p-BAIDIC is incorporated into the binary PM6/BO-4Cl system to form a ternary system, synergistic enhancements in V_OC, J_SC, fill factor (FF), and ultimately a high efficiency of 17.6% are achieved.