Infrared and multi-wavelength Raman spectroscopy of regio-regular P3HT and its deutero derivatives

Brambilla, Luigi; Capel Ferrón, C.; Tommasini, M.; Hong, Kunlun; López Navarrete, J. T.; Hernández, V.; Zerbi, G.

doi:10.1002/jrs.5301

Title: Infrared and multi-wavelength Raman spectroscopy of regio-regular P3HT and its deutero derivatives

Journal Article · 01 December 2017 · Journal of Raman Spectroscopy

DOI: https://doi.org/10.1002/jrs.5301 · OSTI ID:1523765

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Politecnico di Milano, Milan (Italy)
Univ. de Málaga, Málaga (Spain)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The recently synthesized regio–regular poly(3–hexylthiophene–2,5–diyl) selectively deuterated on the main chain backbone and/or on the hexyl side chain have given the opportunity to record their infrared (IR) and Raman spectra, and to carry out a spectroscopic study supported by density functional theory calculations. The Effective Conjugation Coordinate associated with the collective C=C stretching mode, with Raman scattering and IR absorption near 1,450 cm^–1, is used as a probe of the electronic structure and the molecular conformation of the chain backbone. With the help of the data collected from the deuterated species, the vibrational assignment for the structurally relevant 1,600–1,300 cm^–1 region has been clarified. The excitation–dependent wavenumbers and intensities of the C=C stretching Raman modes are discussed. Raman spectra excited in–resonance or off–resonance show the existence of a multimodal distribution of effective conjugation lengths that are ascribed to a phase hairy–A with a practically flat backbone chain, a phase hairy–B where the conformation of the backbone is slightly distorted, and an amorphous phase. As a result, IR spectra provide additional information on the Effective Conjugation Coordinate.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1523765

Journal Information:: Journal of Raman Spectroscopy, Journal Name: Journal of Raman Spectroscopy Journal Issue: 3 Vol. 49; ISSN 0377-0486

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
DFT
P3HT
deutero derivatives
effective conjugation coordinate
poly(3‐hexylthiophene‐2
5‐diyl)

Title: Infrared and multi-wavelength Raman spectroscopy of regio-regular P3HT and its deutero derivatives

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