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  Polarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: A Joint Experimental and Theoretical Investigation

Kahmann, S., Fazzi, D., Matt, G. J., Thiel, W., Loi, M. A., & Brabec, C. J. (2016). Polarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: A Joint Experimental and Theoretical Investigation. The Journal of Physical Chemistry Letters, 7(22), 4438-4444. doi:10.1021/acs.jpclett.6b02083.

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 Creators:
Kahmann, Simon 1, 2, Author
Fazzi, Daniele2, Author              
Matt, Gebhard Josef1, Author
Thiel, Walter2, Author              
Loi, Maria Antonietta3, Author
Brabec, Christoph J. 4, Author
Affiliations:
1Institute for Materials in Electronics and Energy Technology (i-MEET), Friedrich-Alexander University Erlangen-Nuremberg, Martensstraÿe 7, D-91058 Erlangen, Germany, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
3Photophysics and OptoElectronics, Zernike Institute of Advanced Materials, Rijksuniversiteit Groningen, Nijenborgh 4, NL-9747 AG, Groningen, The Netherlands, ou_persistent22              
4Bavarian Center for Applied Energy Research (ZAE-Bayern), Haberstraÿe 2a, 91058 Erlangen, Germany, ou_persistent22              

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 Abstract: We investigate the photoinduced absorption (PIA) spectra of the prototypical donor–acceptor polymer [2,6-(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b;3,4-b′]dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)] (C-PCPDTBT) and its silicon bridged variant Si-PCPDTBT over a spectral range from 0.07 to 1.5 eV. Comparison between time-dependent density functional theory simulations of the electronic and vibrational transitions of singlet excitons, triplet excitons, polarons, and bipolarons with the experimental results proves that the observed features are due to positive polarons delocalized on the polymer chains. We find that the more crystalline Si-bridged variant gives rise to a red-shift in the transition energies, especially in the mid-infrared (MIR) spectral range and furthermore observe that the pristine polymers’ responses depend on the excitation energy. Blending with PCBM, on the other hand, leads to excitation-independent PIA spectra. By computing the response properties of molecular aggregates, we show that polarons are delocalized in not only the intra- but also the interchain direction, leading to intermolecular transitions which correspond well to experimental absorption features at the lowest energies.

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Language(s): eng - English
 Dates: 2016-09-122016-10-172016-10-172016-11-17
 Publication Status: Published in print
 Pages: 7
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.6b02083
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 7 (22) Sequence Number: - Start / End Page: 4438 - 4444 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185