Journal
ADVANCED ENERGY MATERIALS
Volume 2, Issue 10, Pages 1208-1217Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/aenm.201200392
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Funding
- Center for Advanced Molecular Photovoltaics [KUS-C1-015-21]
- King Abdullah University of Science and Technology (KAUST)
- Office of Naval Research [N00014-11-1-0211]
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While recent reports have established significant miscibility in polymer:fullerene blends used in organic solar cells, little is actually known about why polymers and fullerenes mix and how their mixing can be controlled. Here, X-ray diffraction (XRD), differential scanning calorimetry (DSC), and molecular simulations are used to study mixing in a variety of polymer:molecule blends by systematically varying the polymer and small-molecule properties. It is found that a variety of polymer:fullerene blends mix by forming bimolecular crystals provided there is sufficient space between the polymer side chains to accommodate a fullerene. Polymer:tetrafluoro-tetracyanoquinodimethane (F4-TCNQ) bimolecular crystals were also observed, although bimolecular crystals did not form in the other studied polymer:non-fullerene blends, including those with both conjugated and non-conjugated small molecules. DSC and molecular simulations demonstrate that strong polymerfullerene interactions can exist, and the calculations point to van der Waals interactions as a significant driving force for molecular mixing.
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