Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells
KAUST DepartmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
Physical Sciences and Engineering (PSE) Division
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AbstractBlends of π-conjugated polymers and fullerene derivatives are ubiquitous as the active layers of organic solar cells. However, a detailed understanding of the weak noncovalent interactions at the molecular level between the polymer chains and fullerenes is still lacking and could help in the design of more efficient photoactive layers. Here, using a combination of long-range corrected density functional theory calculations and molecular dynamic simulations, we report a thorough characterization of the nature of binding between fullerenes (C60 and PC61BM) and poly(benzo[1,2-b:4,5-b′]dithiophene–thieno[3,4-c]pyrrole-4,6-dione) (PBDTTPD) chains. We illustrate the variations in binding strength when the fullerenes dock on the electron-rich vs electron-poor units of the polymer as well as the importance of the role played by the polymer and fullerene side chains and the orientations of the PC61BM molecules with respect to the polymer backbones.
CitationRavva MK, Wang T, Brédas J-L (2016) Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells. Chemistry of Materials 28: 8181–8189. Available: http://dx.doi.org/10.1021/acs.chemmater.6b02930.
SponsorsThe authors are grateful to Professors Mike McGehee, Pierre Beaujuge, Aram Amassian, and Chad Risko for many stimulating discussions. This work has been supported by King Abdullah University of Science and Technology (KAUST), the KAUST Competitive Research Grant program, and the Office of Naval Research Global (Award N62909-15-1-2003). We acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing outstanding assistance and computational and storage resources.
PublisherAmerican Chemical Society (ACS)
JournalChemistry of Materials