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The nature of singlet excitons in oligoacene molecular crystals
Open accessAbstract
A theory for polarized absorption in crystalline oligoacenes is presented, which includes Frenkel exciton coupling, the coupling between Frenkel and charge-transfer (CT) excitons, and the coupling of all neutral and ionic excited states to the dominant ring-breathing vibrational mode. For tetracene, spectra calculated using all Frenkel couplings among the five lowest energy molecular singlet states predict a Davydov splitting (DS) of the lowest energy (0–0) vibronic band of only −32 cm−1, far smaller than the measured value of 631 cm−1 and of the wrong sign—a negative sign indicating that the polarizations of the lower and upper Davydov components are reversed from experiment. Inclusion of Frenkel-CT coupling dramatically improves the agreement with experiment, yielding a 0–0 DS of 601 cm−1 and a nearly quantitative reproduction of the relative spectral intensities of the 0–n vibronic components. Our analysis also shows that CT mixing increases with the size of the oligoacenes. We discuss the implications of these results on exciton dissociation and transport.
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Citations
Cited by
Hestand, N. J., & Spano, F. C. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00581 · Cited by 1,904
Self-citationRecent Advances in Singlet Fission
Smith, M. B., & Michl, J. (2013) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040412-110130 · Cited by 1,048
Hestand, N. J., & Spano, F. C. (2017) · Accounts of Chemical Research · doi:10.1021/acs.accounts.6b00576 · Cited by 711
Self-citationMechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets
Zimmerman, P. M., Bell, F., Casanova, D., & Head-Gordon, M. (2011) · Journal of the American Chemical Society · doi:10.1021/ja208431r · Cited by 455
Berkelbach, T. C., Hybertsen, M. S., & Reichman, D. R. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4794427 · Cited by 359
Metadata
- Authors
- Yamagata, H., Norton, J., Hontz, E., Olivier, Y., Beljonne, D., Brédas, J. L., Silbey, R. J., & Spano, F. C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-05-26
- Volume
- 134
- Issue
- 20
- Pages
- 204703-204703
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2067378215
- Cited by
- 275
- References
- 0
- FWCI
- 12.34
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Yamagata, H., Norton, J., Hontz, E., Olivier, Y., Beljonne, D., Brédas, J. L., Silbey, R. J., & Spano, F. C. (2011). The nature of singlet excitons in oligoacene molecular crystals. The Journal of Chemical Physics. https://doi.org/10.1063/1.3590871
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