Chalcogen Atoms Regulate the Organic Solar Cell Performance of B–N-Based Polymer Donors

Donor polymers play a key role in the development of organic solar cells (OSCs). B–N-based polymer donors, as new types of materials, have attracted a lot of attention due to their special characteristics, such as high E(T1), small ΔEST, and easy synthesis, and they can be processed with real green solvents. However, the relationship between the chemical structure and device performance has not been systematically studied. Herein, chalcogen atoms that regulate the OSCs performance of B–N-based polymer donors were systematically studied. Fortunately, the substitution of a halogen atom did not affect the high E(T1) and small ΔEST character of the B–N-based polymer. The absorption and energy levels of the polymer were systematically regulated by O, S, and Se atom substitution. The PBNT-TAZ:Y6-BO-based OSCs device demonstrated a high power conversion efficiency of 15.36%. Moreover, the layer-by-layer method was applied to further optimize the device performance, and the PBNT-TAZ/Y6-BO-based OSCs device yielded a PCE of 16.34%. Consequently, we have systematically demonstrated how chalcogen atoms modulated the electronic properties of B–N-based polymers. Detailed and systematic structure–performance relationships are important for the development of next-generation B–N-based materials.