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

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Nature Communications

OSTI ID:1116486

Shao, Ming ^[1]; Keum, Jong Kahk ^[1]; Chen, Jihua ^[1]; Chen, Wei ^[2]; Browning, Jim ^[1]; Jakowski, Jacek ^[1]; Sumpter, Bobby G ^[1]; Ivanov, Ilia N ^[1]; Ma, Yingzhong ^[1]; Rouleau, Christopher M ^[1]; Smith, Sean C ^[1]; Geohegan, David B ^[1]; Hong, Kunlun ^[1]; Xiao, Kai ^[1]

---

1. ORNL
2. Argonne National Laboratory (ANL)

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 Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1116486
• Journal Information: Nature Communications, Vol. 5
• Country of Publication: United States
• Language: English