Unified model for singlet fission within a non-conjugated covalent pentacene dimer
Abstract
When molecular dimers, crystalline films or molecular aggregates absorb a photon to produce a singlet exciton, spin-allowed singlet fission may produce two triplet excitons that can be used to generate two electron–hole pairs, leading to a predicted B50% enhancement in maximum solar cell performance. The singlet fission mechanism is still not well understood. Here we report on the use of time-resolved optical and electron paramagnetic resonance spectroscopy to probe singlet fission in a pentacene dimer linked by a non-conjugated spacer. We observe the key intermediates in the singlet fission process, including the formation and decay of a quintet state that precedes formation of the pentacene triplet excitons. In conclusion, using these combined data, we develop a single kinetic model that describes the data over seven temporal orders of magnitude both at room and cryogenic temperatures.
- Authors:
-
- Friedrich-Alexander-Univ. Erlangen-Nurnberg (FAU), Erlangen (Germany)
- Northwestern Univ., Evanston, IL (United States)
- Rigaku Europe, Sevenoaks (United Kingdom)
- Friedrich-Alexander-Univ. Erlangen-Nurnberg (FAU), Erlangen (Germany); Univ. of Alberta, Edmonton, AB (Canada)
- Publication Date:
- Research Org.:
- Northwestern Univ., Evanston, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1389775
- Grant/Contract Number:
- FG02-99ER14999
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Volume: 8; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Excited states; Spectrophotometry
Citation Formats
Basel, Bettina S., Zirzlmeier, Johannes, Hetzer, Constantin, Phelan, Brian T., Krzyaniak, Matthew D., Reddy, S. Rajagopala, Coto, Pedro B., Horwitz, Noah E., Young, Ryan M., White, Fraser J., Hampel, Frank, Clark, Timothy, Thoss, Michael, Tykwinski, Rik R., Wasielewski, Michael R., and Guldi, Dirk M. Unified model for singlet fission within a non-conjugated covalent pentacene dimer. United States: N. p., 2017.
Web. doi:10.1038/ncomms15171.
Basel, Bettina S., Zirzlmeier, Johannes, Hetzer, Constantin, Phelan, Brian T., Krzyaniak, Matthew D., Reddy, S. Rajagopala, Coto, Pedro B., Horwitz, Noah E., Young, Ryan M., White, Fraser J., Hampel, Frank, Clark, Timothy, Thoss, Michael, Tykwinski, Rik R., Wasielewski, Michael R., & Guldi, Dirk M. Unified model for singlet fission within a non-conjugated covalent pentacene dimer. United States. https://doi.org/10.1038/ncomms15171
Basel, Bettina S., Zirzlmeier, Johannes, Hetzer, Constantin, Phelan, Brian T., Krzyaniak, Matthew D., Reddy, S. Rajagopala, Coto, Pedro B., Horwitz, Noah E., Young, Ryan M., White, Fraser J., Hampel, Frank, Clark, Timothy, Thoss, Michael, Tykwinski, Rik R., Wasielewski, Michael R., and Guldi, Dirk M. Thu .
"Unified model for singlet fission within a non-conjugated covalent pentacene dimer". United States. https://doi.org/10.1038/ncomms15171. https://www.osti.gov/servlets/purl/1389775.
@article{osti_1389775,
title = {Unified model for singlet fission within a non-conjugated covalent pentacene dimer},
author = {Basel, Bettina S. and Zirzlmeier, Johannes and Hetzer, Constantin and Phelan, Brian T. and Krzyaniak, Matthew D. and Reddy, S. Rajagopala and Coto, Pedro B. and Horwitz, Noah E. and Young, Ryan M. and White, Fraser J. and Hampel, Frank and Clark, Timothy and Thoss, Michael and Tykwinski, Rik R. and Wasielewski, Michael R. and Guldi, Dirk M.},
abstractNote = {When molecular dimers, crystalline films or molecular aggregates absorb a photon to produce a singlet exciton, spin-allowed singlet fission may produce two triplet excitons that can be used to generate two electron–hole pairs, leading to a predicted B50% enhancement in maximum solar cell performance. The singlet fission mechanism is still not well understood. Here we report on the use of time-resolved optical and electron paramagnetic resonance spectroscopy to probe singlet fission in a pentacene dimer linked by a non-conjugated spacer. We observe the key intermediates in the singlet fission process, including the formation and decay of a quintet state that precedes formation of the pentacene triplet excitons. In conclusion, using these combined data, we develop a single kinetic model that describes the data over seven temporal orders of magnitude both at room and cryogenic temperatures.},
doi = {10.1038/ncomms15171},
journal = {Nature Communications},
number = ,
volume = 8,
place = {United States},
year = {Thu May 18 00:00:00 EDT 2017},
month = {Thu May 18 00:00:00 EDT 2017}
}
Web of Science
Figures / Tables:
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- Han, Jian; Liu, Xinbang; Li, Yu
- Organic Chemistry Frontiers, Vol. 6, Issue 16
Influence of the heavy-atom effect on singlet fission: a study of platinum-bridged pentacene dimers
journal, January 2019
- Basel, Bettina S.; Young, Ryan M.; Krzyaniak, Matthew D.
- Chemical Science, Vol. 10, Issue 48
Structural origins of the electronic properties of materials via time-resolved infrared spectroscopy
journal, January 2019
- Munson, Kyle T.; Kennehan, Eric R.; Asbury, John B.
- Journal of Materials Chemistry C, Vol. 7, Issue 20
Enhancing the intermolecular singlet fission efficiency by controlling the self-assembly of amphipathic tetracene derivatives in aqueous solution
journal, January 2019
- Tang, Zhaofeng; Zhou, Sainan; Wang, Xiangyang
- Journal of Materials Chemistry C, Vol. 7, Issue 36
Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers
journal, July 2019
- Reddy, S. Rajagopala; Coto, Pedro B.; Thoss, Michael
- The Journal of Chemical Physics, Vol. 151, Issue 4
Weakly coupled triplet pair states probed by quantum beating in delayed fluorescence in tetracene crystals
journal, October 2019
- Wang, Zhiwei; Zhang, Chunfeng; Wang, Rui
- The Journal of Chemical Physics, Vol. 151, Issue 13
Heavy-atom effects on intramolecular singlet fission in a conjugated polymer
journal, July 2019
- Musser, Andrew J.; Al-Hashimi, Mohammed; Heeney, Martin
- The Journal of Chemical Physics, Vol. 151, Issue 4
Substituent effects on energetics and crystal morphology modulate singlet fission in 9,10-bis(phenylethynyl)anthracenes
journal, July 2019
- Bae, Youn Jue; Christensen, Joseph A.; Kang, Gyeongwon
- The Journal of Chemical Physics, Vol. 151, Issue 4
Fluctuating exchange interactions enable quintet multiexciton formation in singlet fission
journal, October 2019
- Collins, Miles I.; McCamey, Dane R.; Tayebjee, Murad J. Y.
- The Journal of Chemical Physics, Vol. 151, Issue 16
Structure and photophysics of indigoids for singlet fission: Cibalackrot
journal, November 2019
- Ryerson, Joseph L.; Zaykov, Alexandr; Aguilar Suarez, Luis E.
- The Journal of Chemical Physics, Vol. 151, Issue 18
Lessons from intramolecular singlet fission with covalently bound chromophores
journal, January 2020
- Korovina, Nadezhda V.; Pompetti, Nicholas F.; Johnson, Justin C.
- The Journal of Chemical Physics, Vol. 152, Issue 4
Site-selective measurement of coupled spin pairs in an organic semiconductor
journal, May 2018
- Bayliss, S. L.; Weiss, L. R.; Mitioglu, A.
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 20
Quintet-triplet mixing determines the fate of the multiexciton state produced by singlet fission in a terrylenediimide dimer at room temperature
journal, April 2019
- Chen, Michelle; Krzyaniak, Matthew D.; Nelson, Jordan N.
- Proceedings of the National Academy of Sciences, Vol. 116, Issue 17
Chromophore Multiplication To Enable Exciton Delocalization and Triplet Diffusion Following Singlet Fission in Tetrameric Pentacene
journal, September 2019
- Hetzer, Constantin; Basel, Bettina S.; Kopp, Sebastian M.
- Angewandte Chemie, Vol. 131, Issue 43
Manipulating molecules with strong coupling: harvesting triplet excitons in organic exciton microcavities.
text, January 2019
- Polak, Daniel; Jayaprakash, Rahul; Lyons, Thomas P.
- Apollo - University of Cambridge Repository
Identifying triplet pathways in dilute pentacene films
collection, January 2018
- Lubert-Perquel, Daphné; Salvadori, Enrico; Dyson, Matthew
- Universität des Saarlandes
Davydov splitting and singlet fission in excitonically coupled pentacene dimers
null, January 2019
- Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes
- Cambridge : RSC
Site-selective measurement of coupled spin pairs in an organic semiconductor
text, January 2018
- Bayliss, S. L.; Behrends, Jan; Bittl, R.
- Freie Universität Berlin
Manipulating matter with strong coupling: harvesting triplet excitons in organic exciton microcavities
text, January 2018
- Polak, Daniel; Jayaprakash, Rahul; Leventis, Anastasia
- arXiv
New insights into the design of conjugated polymers for intramolecular singlet fission
journal, July 2018
- Hu, Jiahua; Xu, Ke; Shen, Lei
- Nature Communications, Vol. 9, Issue 1
Influence of the heavy-atom effect on singlet fission: a study of platinum-bridged pentacene dimers
journal, January 2019
- Basel, Bettina S.; Young, Ryan M.; Krzyaniak, Matthew D.
- Chemical Science, Vol. 10, Issue 48
Excited-State Processes in Covalent Dimers Investigated with Time-Resolved Electronic and Vibrational Spectroscopy
text, January 2018
- Thomas, Phelan, Brian
- Unknown
Identifying triplet pathways in dilute pentacene films
collection, January 2018
- Lubert-Perquel, Daphné; Salvadori, Enrico; Dyson, Matthew
- Universität des Saarlandes
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