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An experimental and computational study of donor-linker-acceptor block copolymers for organic photovoltaics

Journal Article · · Journal of Polymer Science. Part B, Polymer Physics
DOI:https://doi.org/10.1002/polb.24633· OSTI ID:1474418
 [1];  [2];  [3];  [3];  [4];  [2];  [5]
  1. Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main Street, Houston Texas 77005
  2. Oak Ridge National Laboratory, Center for Nanophase Materials Sciences, 9500 Spallation Drive, Oak Ridge Tennessee 37830; Computational Sciences and Engineering, Oak Ridge National Laboratory, 1 Bethel Valley Rd, Oak Ridge Tennessee 37830
  3. School of Chemistry and Materials Sciences, Rochester Institute of Technology, 84 Lomb Memorial Drive 08-3290 Gosnell, New York New York 14623
  4. Argonne National Laboratory, X-Ray Science Division, 9700 South Cass Avenue, Argonne Illinois 60439
  5. Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main Street, Houston Texas 77005; Department of Materials Science and NanoEngineering, Rice University, 6100 Main Street, Houston Texas 77005
+ Show Author Affiliations

Block copolymers with donor and acceptor conjugated polymer blocks provide an approach to dictating the donor-accepter interfacial structure and understanding its relationship to charge separation and photovoltaic performance. We report the preparation of a series of donor-linker-acceptor block copolymers with poly(3-hexylthiophene) (P3HT) donor blocks, poly((9,9-dioctylfluorene)-2,7-diyl-alt-[4,7-bis(thiophen-5-yl)-2,1,3-benzothiadiazole]-2',2"-diyl) (PFTBT) acceptor blocks, and varying lengths of oligo-ethylene glycol (OEG) chains as the linkers. Morphological analysis shows that the linkers increase polymer crystallinity while a combination of optical and photovoltaic measurements shows that the insertion of a flexible spacer reduces fluorescence quenching and photovoltaic efficiencies of solution processed photovoltaic devices. Density functional theory (DFT) simulations indicate that the linking groups reduce both charge separation and recombination rates, and block copolymers with flexible linkers will likely rotate to assume a nonplanar orientation, resulting in a significant loss of overlap at the donor-linker-acceptor interface. This work provides a systematic study of the role of linker length on the photovoltaic performance of donor-linker-acceptor block copolymers and indicates that linkers should be designed to control both the electronic properties and relative orientations of conjugated polymers at the interface. (C) 2018 Wiley Periodicals, Inc.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); Rice Univ., Houston, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC); National Science Foundation (NSF) (United States); Welch Foundation (United States)
Grant/Contract Number:
AC05-00OR22725; AC02-06CH11357
OSTI ID:
1474418
Alternate ID(s):
OSTI ID: 1474655
Journal Information:
Journal of Polymer Science. Part B, Polymer Physics, Journal Name: Journal of Polymer Science. Part B, Polymer Physics Journal Issue: 16 Vol. 56; ISSN 0887-6266
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (1)

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations journal December 2018

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