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Title: Untangling the isotopic effects of deuteration on the optoelectronic properties of conducting polymers

The attractive optoelectronic properties of conducting polymers depend sensitively upon intra- and inter-polymer chain interactions, and therefore new methods to manipulate these interactions are continually being pursued. Here, we report a study of the isotopic effects of deuterium substitution on the structure, morphology, and optoelectronic properties of regioregular poly(3-hexylthiophene)s (P3HT) with an approach that combines the synthesis of deuterated materials, optoelectronic properties measurements, theoretical simulation, and neutron scattering. Selective substitutions of deuterium on the backbone or side-chains of P3HT result in distinct optoelectronic responses in P3HT/[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) photovoltaics. Specifically, the weak non-covalent intermolecular interactions induced by the main-chain deuteration are shown to change the film crystallinity and morphology of P3HT/PCBM blends, and consequently reduce the short circuit current. However, decreased electronic coupling, the formation of a charge transfer state, and increased electron-phonon coupling resulting from side chain deuteration are shown to induce a remarkable reduction in open circuit voltage.
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  1. ORNL
  2. Argonne National Laboratory (ANL)
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Nature Communications; Journal Volume: 5
Research Org:
Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences (CNMS); Spallation Neutron Source
Sponsoring Org:
SC USDOE - Office of Science (SC)
Country of Publication:
United States