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    Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells

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    Type
    Article
    Authors
    Wang, Tonghui cc
    Ravva, Mahesh Kumar cc
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Physical Sciences and Engineering (PSE) Division
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Date
    2016-06-20
    Permanent link to this record
    http://hdl.handle.net/10754/621611
    
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    Abstract
    Polymer-fullerene packing in mixed regions of a bulk heterojunction solar cell is expected to play a major role in exciton-dissociation, charge-separation, and charge-recombination processes. Here, molecular dynamics simulations are combined with density functional theory calculations to examine the impact of nature and location of polymer side-chains on the polymer-fullerene packing in mixed regions. The focus is on poly-benzo[1,2-b:4,5-b′]dithiophene-thieno[3,4-c]pyrrole-4,6-dione (PBDTTPD) as electron-donating material and [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) as electron-accepting material. Three polymer side-chain patterns are considered: i) linear side-chains on both benzodithiophene (BDT) and thienopyrroledione (TPD) moieties; ii) two linear side-chains on BDT and a branched side-chain on TPD; and iii) two branched side-chains on BDT and a linear side-chain on TPD. Increasing the number of branched side-chains is found to decrease the polymer packing density and thereby to enhance PBDTTPD–PC61 BM mixing. The nature and location of side-chains are found to play a determining role in the probability of finding PC61BM molecules close to either BDT or TPD. The electronic couplings relevant for the exciton-dissociation and charge-recombination processes are also evaluated. Overall, the findings are consistent with the experimental evolution of the PBDTTPD–PC61BM solar-cell performance as a function of side-chain patterns. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
    Citation
    Wang T, Ravva MK, Brédas J-L (2016) Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells. Advanced Functional Materials 26: 5913–5921. Available: http://dx.doi.org/10.1002/adfm.201601134.
    Publisher
    Wiley-Blackwell
    Journal
    Advanced Functional Materials
    ISSN
    1616-301X
    DOI
    10.1002/adfm.201601134
    ae974a485f413a2113503eed53cd6c53
    10.1002/adfm.201601134
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division; KAUST Solar Center (KSC)

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