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Keywords:

  • organic photovoltaics;
  • molecular structures;
  • X-ray diffraction;
  • molecular mechanics;
  • nuclear magnetic resonance
Thumbnail image of graphical abstract

The molecular packing in a polymer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which introduce twists and bends along the polymer backbone and 1D electron-conducting fullerene channels.