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    Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells

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    Type
    Article
    Authors
    Ravva, Mahesh Kumar cc
    Wang, Tonghui cc
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016-11-07
    Online Publication Date
    2016-11-07
    Print Publication Date
    2016-11-22
    Permanent link to this record
    http://hdl.handle.net/10754/622316
    
    Metadata
    Show full item record
    Abstract
    Blends 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.
    Citation
    Ravva 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.
    Sponsors
    The 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.
    Publisher
    American Chemical Society (ACS)
    Journal
    Chemistry of Materials
    DOI
    10.1021/acs.chemmater.6b02930
    Additional Links
    http://pubs.acs.org/doi/full/10.1021/acs.chemmater.6b02930
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.chemmater.6b02930
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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