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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemical Engineering and Materials Science

PI: C. Daniel Frisbie

Intercalation of Fullerenes in Polymer Bulk Heterojunction Solar Cells

The blend ratios of polymer and fullerene components in bulk heterojunction solar cells can have a significant impact on device performance and optimal blend ratios may vary depending on the ability of fullerenes to intercalate between polymer side chains. These researchers use molecular modeling to investigate potential molecular packing motifs for the intercalation of fullerenes between polymer side chains. For example, a potential packing motif for the intercalation of [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) with poly(2,5-bis(3-tetradecyllthiophen-2-yl)thieno[3,2-b]thiophene) (PBTTT)[super](2-4) has been constructed and optimized using molecular mechanics methods. The organization of the polymer side chains and the orientation of the crystalline domains in thin films are being explored for various thiophene-based polymers. X-ray powder and two-dimensional diffraction patterns will be simulated and compared to experimental data where intercalation of fullerenes is expected to occur. The effects of side-chain spacing on the ability of polymers to accommodate fullerene intercalation are also being studied in order to understand whether such blend structures are favorable for device performance. These studies could suggest ways to design the molecular structure of donor polymers to control the placement of fullerenes or other electron accepting materials.

Group Members

Demetrio da Silva Filho, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia
Maria Carmen Ruiz Delgado, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia