Modulation of the Molecular Orientation at the Bulk Heterojunction Interface via Tuning the Small Molecular Donor-Nonfullerene Acceptor Interactions

The interfacial molecular packing orientation of the nonfullerene systems at the donor-acceptor interface is considered as one of the key parameters in fabricating high-performance devices because of the anisotropic molecular characteristics of conjugated donors (D) and nonfullerene acceptors (A). However, regulating the interfacial orientation for the nonfullerene systems is still scarcely studied. Herein, modulation of the interfacial molecular packing orientation of bulk heterojunction layer is successfully realized via tuning the D-A interactions. The results indicate that the molecule with relatively shorter alkyl side chain (2F-C₄C₆) because of weak D-A interactions is unable to influence the molecular orientation of the active layer, as compared to their longer alkyl side-chain counterpart (2F-C₆C₈), which demonstrates strong D-A interactions and thus efficiently modulates the overall packing orientation. The power conversion efficiencies of 6.41 and 8.23% are obtained for the relatively short and long alkyl side-chain donors with IDIC acceptor, respectively. Hence strong D-A interactions because of long enough alkyl side chain on a donor small molecule can modify the interfacial molecular packing orientation of the system, leading to a better performing device.