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Title: 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:
 [1];  [1];  [1];  [2];  [2];  [1];  [1];  [2];  [2];  [3];  [1];  [1];  [1];  [4];  [2];  [1]
  1. Friedrich-Alexander-Univ. Erlangen-Nurnberg (FAU), Erlangen (Germany)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Rigaku Europe, Sevenoaks (United Kingdom)
  4. 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 = {2017},
month = {5}
}

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Cited by: 43 works
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Figures / Tables:

Figure 1 Figure 1: | Molecular and solid-state structures. (a) Chemical structures of the pentacene monomer (TIBS) and dimer (NC). (b) X-ray crystallographic structure of NC illustrating the arrangement and proximity of the two pentacenes.

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  • Reddy, S. Rajagopala; Coto, Pedro B.; Thoss, Michael
  • The Journal of Chemical Physics, Vol. 151, Issue 4
  • DOI: 10.1063/1.5109897

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
  • DOI: 10.1063/1.5110188

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
  • DOI: 10.1063/1.5110269

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
  • DOI: 10.1063/1.5110411

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
  • DOI: 10.1063/1.5115816

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
  • DOI: 10.1063/1.5121863

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
  • DOI: 10.1063/1.5135307

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
  • DOI: 10.1073/pnas.1718868115

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
  • DOI: 10.1073/pnas.1820932116

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
  • DOI: 10.1002/ange.201907221

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
  • DOI: 10.17863/cam.51608

Identifying triplet pathways in dilute pentacene films
collection, January 2018

  • Lubert-Perquel, Daphné; Salvadori, Enrico; Dyson, Matthew
  • Universität des Saarlandes
  • DOI: 10.22028/d291-29310

Davydov splitting and singlet fission in excitonically coupled pentacene dimers
null, January 2019

  • Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes
  • Cambridge : RSC
  • DOI: 10.34657/5836

Site-selective measurement of coupled spin pairs in an organic semiconductor
text, January 2018


Manipulating matter with strong coupling: harvesting triplet excitons in organic exciton microcavities
text, January 2018


Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.