Factors Governing Intercalation of Fullerenes and Other Small Molecules Between the Side Chains of Semiconducting Polymers Used in Solar Cells

Nichole Cates Miller, Eunkyung Cho, Roman Gysel, Chad Risko, Veaceslav Coropceanu, Chad E. Miller, Sean Sweetnam, Alan Sellinger, Martin Heeney, Iain McCulloch, Jean-Luc Brédas, Michael F. Toney, Michael D. McGehee

Research output: Contribution to journalArticlepeer-review

92 Scopus citations

Abstract

While recent reports have established signifi cant 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 smallmolecule properties. It is found that a variety of polymer:fullerene blends mix by forming bimolecular crystals provided there is suffi cient space between the polymer side chains to accommodate a fullerene. Polymer:tetrafl uoro-tetracyanoquinodimethane (F4-TCNQ) bimolecular crystals were also observed, although bimolecular crystals did not form in the other studied polymer:nonfullerene blends, including those with both conjugated and non-conjugated small molecules. DSC and molecular simulations demonstrate that strong polymer-fullerene interactions can exist, and the calculations point to van der Waals interactions as a signifi cant driving force for molecular mixing. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Original languageEnglish (US)
Pages (from-to)1208-1217
Number of pages10
JournalAdvanced Energy Materials
Volume2
Issue number10
DOIs
StatePublished - Aug 22 2012
Externally publishedYes

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