Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides

Journal Article · Mon Dec 31 23:00:00 EST 2012 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp409772r· OSTI ID:1110990

Zhou, Jia ^[1]; Huang, Jingsong ^[1]; Sumpter, Bobby G ^[1]; Kent, Paul R ^[1]; Terrones Maldonado, Mauricio ^[1]; Smith, Sean C ^[1]

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1. ORNL

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.

• Research Organization: Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences; Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: DOE Office of Science; SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1110990
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 48 Vol. 117; ISSN 1932-7447
• Country of Publication: United States
• Language: English