The isotopic effects of deuteration on optoelectronic properties of conducting polymers

Ming Shao, Jong Keum, Jihua Chen, Youjun He, Wei Chen, James F. Browning, Jacek Jakowski, Bobby G. Sumpter, Ilia N. Ivanov, Ying-Zhong Ma, Christopher M. Rouleau, Sean C. Smith, David B. Geohegan, Kunlun Hong () and Kai Xiao ()
Additional contact information
Ming Shao: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Jong Keum: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Jihua Chen: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Youjun He: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Wei Chen: Argonne National Laboratory
James F. Browning: Oak Ridge National Laboratory
Jacek Jakowski: National Institute of Computational Sciences, University of Tennessee
Bobby G. Sumpter: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Ilia N. Ivanov: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Ying-Zhong Ma: Oak Ridge National Laboratory
Christopher M. Rouleau: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Sean C. Smith: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
David B. Geohegan: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Kunlun Hong: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
Kai Xiao: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

Nature Communications, 2014, vol. 5, issue 1, 1-11

Abstract: Abstract 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 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 poly(3-hexylthiophene)s result in distinct optoelectronic responses in poly(3-hexylthiophene)/[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 the active layer, consequently reducing the short-circuit current. However, side-chain deuteration does not significantly modify the film morphology but causes a decreased electronic coupling, the formation of a charge transfer state, and increased electron–phonon coupling, leading to a remarkable reduction in the open circuit voltage.

Date: 2014
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms4180

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DOI: 10.1038/ncomms4180

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