Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series of oligomeric OSs—polyenes, oligofurans, oligoacenes, and heteroacenes—we extend the previous evidence that the intense Raman vibrational modes considerably contribute to the reorganization energy in several molecules and molecular charge-transfer complexes, to a broader scope of OSs. The correlation between the contribution of the vibrational mode to the reorganization energy and its Raman intensity is especially prominent for the resonance conditions. The experimental Raman spectra obtained with various excitation wavelengths are in good agreement with the theoretical ones, indicating the reliability of our calculations. We also establish for the first time relations between the spectrally integrated Raman intensity, the reorganization energy, and the molecular polarizability for the resonance and off-resonance conditions. The results obtained are expected to facilitate the experimental studies of the electron–phonon interaction in OSs for an improved understanding of charge transport in these materials.
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7 November 2020
Research Article|
November 02 2020
Toward probing of the local electron–phonon interaction in small-molecule organic semiconductors with Raman spectroscopy
Special Collection:
65 Years of Electron Transfer
Muzaffar K. Nuraliev;
Muzaffar K. Nuraliev
1
Faculty of Physics and International Laser Center, Lomonosov Moscow State University
, Leninskie Gory 1/62, Moscow 119991, Russia
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Olga D. Parashchuk
;
Olga D. Parashchuk
1
Faculty of Physics and International Laser Center, Lomonosov Moscow State University
, Leninskie Gory 1/62, Moscow 119991, Russia
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Nikita V. Tukachev
;
Nikita V. Tukachev
2
Institute of Spectroscopy of the Russian Academy of Sciences
, Fizicheskaya Str., 5, Troitsk, Moscow 108840, Russia
3
Center for Energy Science and Technology, Skolkovo Institute of Science and Technology
, Moscow 143026, Russia
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Yuri A. Repeev
;
Yuri A. Repeev
2
Institute of Spectroscopy of the Russian Academy of Sciences
, Fizicheskaya Str., 5, Troitsk, Moscow 108840, Russia
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Dmitry R. Maslennikov
;
Dmitry R. Maslennikov
2
Institute of Spectroscopy of the Russian Academy of Sciences
, Fizicheskaya Str., 5, Troitsk, Moscow 108840, Russia
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Oleg V. Borshchev
;
Oleg V. Borshchev
4
Enikolopov Institute of Synthetic Polymeric Materials, Russian Academy of Science
, Profsoyuznaya 70, Moscow 117393, Russia
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Yuri G. Vainer
;
Yuri G. Vainer
2
Institute of Spectroscopy of the Russian Academy of Sciences
, Fizicheskaya Str., 5, Troitsk, Moscow 108840, Russia
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Dmitry Yu. Paraschuk
;
Dmitry Yu. Paraschuk
1
Faculty of Physics and International Laser Center, Lomonosov Moscow State University
, Leninskie Gory 1/62, Moscow 119991, Russia
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Andrey Yu. Sosorev
Andrey Yu. Sosorev
a)
1
Faculty of Physics and International Laser Center, Lomonosov Moscow State University
, Leninskie Gory 1/62, Moscow 119991, Russia
2
Institute of Spectroscopy of the Russian Academy of Sciences
, Fizicheskaya Str., 5, Troitsk, Moscow 108840, Russia
a)Author to whom correspondence should be addressed: sosorev@physics.msu.ru
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a)Author to whom correspondence should be addressed: sosorev@physics.msu.ru
Note: This paper is part of the JCP Special Topic on 65 Years of Electron Transfer.
J. Chem. Phys. 153, 174303 (2020)
Article history
Received:
July 31 2020
Accepted:
October 12 2020
Citation
Muzaffar K. Nuraliev, Olga D. Parashchuk, Nikita V. Tukachev, Yuri A. Repeev, Dmitry R. Maslennikov, Oleg V. Borshchev, Yuri G. Vainer, Dmitry Yu. Paraschuk, Andrey Yu. Sosorev; Toward probing of the local electron–phonon interaction in small-molecule organic semiconductors with Raman spectroscopy. J. Chem. Phys. 7 November 2020; 153 (17): 174303. https://doi.org/10.1063/5.0023754
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