Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering

Harrelson, Thomas F.; Cheng, Yongqiang Q.; Li, Jun; Jacobs, Ian E.; Ramirez-Cuesta, Anibal J.; Faller, Roland; Moulé, Adam J.

doi:10.1021/acs.macromol.6b02410

Title: Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering

Journal Article · Tue Mar 07 00:00:00 EST 2017 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.6b02410· OSTI ID:1422530

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^[2]; Li, Jun ^[1];

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^[1]; Moulé, Adam J. ^[1]

Univ. of California, Davis, CA (United States). Dept. of Chemical Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Dept. of Chemical and Materials Engineering
Univ. of California, Davis, CA (United States). Dept. of Materials Science and Engineering

The greatest advantage of organic materials is the ability to synthetically tune desired properties. However, structural heterogeneity often obfuscates the relationship between chemical structure and functional properties. Inelastic neutron scattering (INS) is sensitive to both local structure and chemical environment and provides atomic level details that cannot be obtained through other spectroscopic or diffraction methods. INS data are composed of a density of vibrational states with no selection rules, which means that every structural configuration is equally weighted in the spectrum. This allows the INS spectrum to be quantitatively decomposed into different structural motifs. Here in this paper we present INS measurements of the semiconducting polymer P3HT doped with F4TCNQ supported by density functional theory calculations to identify two dominant families of undoped crystalline structures and one dominant doped structural motif, in spite of considerable heterogeneity. The differences between the undoped and doped structures indicate that P3HT side chains flatten upon doping.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725; SC0010419

OSTI ID:: 1422530

Journal Information:: Macromolecules, Vol. 50, Issue 6; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 49 works

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Title: Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering

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