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    Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer

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    Type
    Article
    Authors
    Steyrleuthner, Robert
    Zhang, Yuexing
    Zhang, Lei
    Kraffert, Felix
    Cherniawski, Benjamin P.
    Bittl, Robert
    Briseno, Alejandro L.
    Bredas, Jean-Luc cc
    Behrends, Jan
    KAUST Department
    Chemical Science Program
    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
    2017
    Permanent link to this record
    http://hdl.handle.net/10754/622784
    
    Metadata
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    Abstract
    We investigate the delocalization of holes in the semicrystalline conjugated polymer poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT) by directly measuring the hyperfine coupling between photogenerated polarons and bound nuclear spins using electron nuclear double resonance spectroscopy. An extrapolation of the corresponding oligomer spectra reveals that charges tend to delocalize over 4.0-4.8 nm with delocalization strongly dependent on molecular order and crystallinity of the PBTTT polymer thin films. Density functional theory calculations of hyperfine couplings confirm that long-range corrected functionals appropriately describe the change in coupling strength with increasing oligomer size and agree well with the experimentally measured polymer limit. Our discussion presents general guidelines illustrating the various pitfalls and opportunities when deducing polaron localization lengths from hyperfine coupling spectra of conjugated polymers.
    Citation
    Steyrleuthner R, Zhang Y, Zhang L, Kraffert F, Cherniawski BP, et al. (2017) Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer. Phys Chem Chem Phys. Available: http://dx.doi.org/10.1039/c6cp07485e.
    Sponsors
    The authors like to thank for financial support from the DFG (SPP 1601) and the Helmholtz Association (Energie-Allianz Hybrid-Photovoltaik). This work has been partly supported by King Abdullah University of Science and Technology (KAUST). We acknowledge the KAUST IT Research Computing Team for providing computational and storage resources and thank Dr Cheng Zhong, Dr Haitao Sun, and Dr Bradley D. Rose for stimulating discussions. A. L. B. acknowledges the National Science Foundation (DMR-1508627).
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Phys. Chem. Chem. Phys.
    DOI
    10.1039/c6cp07485e
    Additional Links
    http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C6CP07485E#!divAbstract
    ae974a485f413a2113503eed53cd6c53
    10.1039/c6cp07485e
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; Material Science and Engineering Program; KAUST Solar Center (KSC)

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