Quantum chemistry calculations in combination with MD simulations reveal the influence of alkyl side groups on electronic and optical properties of polymers.
Alkylthiothieyl substituted benzothiophene (BDT) and alkoxycarbonyl cyanovinyl modified thienothiophene (TT) were copolymerized to obtain a new low band gap copolymer PBDTTT-S-CN with a efficiency of 7.00%.