Molecular ordering and charge transport in a dicyanovinyl-substituted quaterthiophene thin film

Abstract

By combining computer simulations, grazing incidence, and powder X-ray-diffraction measurements we reconstruct the crystal structure of a thin film of terminally dicyanovinyl-substituted quaterthiophene (DCV4T). The crystal structure differs from the known single crystal structure of the same compound, but resembles the molecular packing of a methylated DCV4T. Charge transport simulations on the molecular level show that the 2 dimensional thin-film charge-transport network is well suited for hole transport in solar cells.