Molecular dynamics study of the local structure of photovoltaic polymer PCDTBT

To meet the huge demand for renewable energy, significant research effort focuses on creating efficient organic photovoltaic (OPV) devices. In comparison to silicon-based semiconductors, OPV materials have many superior properties such as cost effectiveness, being lightweight, and flexibility, which lead to a high potential for the replacement of silicon-based semiconductors. Recently, a large number of new alternating copolymer materials have demonstrated high power conversion efficiency (PCE). These successful polymers typically have low long-range order but a high hole mobility which directly affects the PCE which depends on polymer structure. In this study, a solution molecular model for poly[N-9″-hepta-decanyl-2,7-carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)]:[6,6]-phenyl (PCDTBT) is developed and subsequently a molecular dynamics simulation conducted in order to understand the structure of the polymer solution. The simulation results are consistent with a low-solubility polymer that requires long equilibration times to planarize. The structural addition of side chains to inhibit rotation of thiophene rings could improve the conjugation and processability of PDCTBT leading to further improvements in OPV efficiency or hole mobility