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  Displacement of polarons by vibrational modes in doped conjugated polymers

Anderson, M., Ramanan, C., Fontanesi, C., Frick, A., Surana, S., Cheyns, D., et al. (2017). Displacement of polarons by vibrational modes in doped conjugated polymers. Physical Review Materials, 1(5): 055604. doi:10.1103/PhysRevMaterials.1.055604.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-4A82-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-4A85-2
Genre: Journal Article

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Anderson, M., Author
Ramanan, Charusheela1, Author              
Fontanesi, C., Author
Frick, A., Author
Surana, S., Author
Cheyns, D., Author
Furno, M., Author
Keller, T., Author
Allard, S., Author
Scherf, Ullrich, Author
Beljonne, David, Author
D'Avino, G., Author
von Hauff, Elizabeth, Author
Da Como, Enrico, Author
Affiliations:
1Department of Physics and Astronomy, Faculty of Sciences, VU University Amsterdam, The Netherlands, ou_persistent22              

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 Abstract: Organic pi-conjugated polymers are deemed to be soft materials with strong electron-phonon coupling, which results in the formation of polarons, i.e., charge carriers dressed by self-localized distortion of the nuclei. Universal signatures for polarons are optical resonances below the band gap and intense vibrational modes (IVMs), both found in the infrared (IR) spectral region. Here, we study p-doped conjugated homo-and copolymers by combining first-principles modelling and optical spectroscopy from the far-IR to the visible. Polaronic IVMs are found to feature absorption intensities comparable to purely electronic transitions and, most remarkably, show only loose resemblance to the Raman or IR-active modes of the neutral polymer. The IVM frequency is dramatically scaled down (up to 50%) compared to the backbone carbon-stretching modes in the pristine polymers. The very large intensity of IVMs is associated with displacement of the excess positive charge along the backbone driven by specific vibrational modes. We propose a quantitative picture for the identification of these polaron shifting modes that solely based on structural information, directly correlates with their IR intensity. This finding finally discloses the elusive microscopic mechanism behind the huge IR intensity of IVMs in doped polymeric semiconductors.

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Language(s): eng - English
 Dates: 2017
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1103/PhysRevMaterials.1.055604
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: - Volume / Issue: 1 (5) Sequence Number: 055604 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953