The p-BTTT polymer (poly-2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]-thiophene) is a promising semiconductor material due to its air-stability and high charge-carrier mobility. We report on the theoretical studies of model oligothiophenes synthesized by simple cross-coupling chemistry. Our goal is to understand the morphology, crystallinity and charge-transport properties of this class of materials. The origin of the backbone polymorphism was previously unclear; we first utilized DFT calculations to understand the intrinsic conformational preference of oligothiophenes. Further, Molecular Dynamics calculations (Amber14) were employed to simulate molecular ordering and paracrystallinity of these four oligomers and charge-carrier dynamics simulations (VOTCA) provided charge carrier mobilities and relevant properties such as electronic coupling, electronic and energetic disorders.  These results, combined with experiments, will bring a better understanding of structure-property relationships in model oligothiophenes.

Multiscale simulations of morphology and charge-transport in oligothiophenes

249th National Meeting (2015)

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