Effect of Incorporated Nitrogens on the Planarity and Photovoltaic Performance of Donor–Acceptor Copolymers

Systematic control of the chemical structure of conjugated polymers is critically important to elucidate the relationship between the conjugated polymer structures and properties and to optimize their performance in bulk heterojunction (BHJ) polymer solar cell (PSC) devices. Herein, we synthesized three new copolymers, i.e., P0, P1, and P2; these copolymers contain the same benzodithiophene donor unit but have different acceptor units with different numbers of nitrogen atoms in the range of 0–2. The effects of the introduced nitrogen atoms on the structural, optical, electrical, and photovoltaic properties of the conjugated polymers were investigated; the structural properties of the polymers, in particular, were studied using both experimental (grazing-incidence X-ray scattering (GIXS) measurements) and computational methods (molecular simulation). As the number of introduced nitrogen atoms increased, the planarity of the main chain conformation increased in the order of P0 < P1 < P2. Additionally, the P...