Distinct properties of the triplet pair state from singlet fission

Trinh, M. Tuan; Pinkard, Andrew; Pun, Andrew B.; Sanders, Samuel N.; Kumarasamy, Elango; Sfeir, Matthew Y.; Campos, Luis M.; Roy, Xavier; Zhu, X. -Y.

doi:10.1126/sciadv.1700241

Title: Distinct properties of the triplet pair state from singlet fission

Journal Article · Fri Jul 14 00:00:00 EDT 2017 · Science Advances

DOI: https://doi.org/10.1126/sciadv.1700241 · OSTI ID:1413949

Trinh, M. Tuan ^[1]; Pinkard, Andrew ^[1];

^[1];

^[2]; Campos, Luis M. ^[1]; Roy, Xavier ^[1]; Zhu, X. -Y. ^[1]

Columbia Univ., New York, NY (United States). Department of Chemistry
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials

Singlet fission, the conversion of a singlet exciton (S₁) to two triplets (2 × T₁), may increase the solar energy conversion efficiency beyond the Shockley-Queisser limit. This process is believed to involve the correlated triplet pair state ¹(TT). Despite extensive research, the nature of the ¹(TT) state and its spectroscopic signature remain actively debated. We use an end-connected pentacene dimer (BP0) as a model system and show evidence for a tightly bound ¹(TT) state. It is characterized in the near-infrared (IR) region (~1.0 eV) by a distinct excited-state absorption (ESA) spectral feature, which closely resembles that of the S₁ state; both show vibronic progressions of the aromatic ring breathing mode. We assign these near-IR spectra to ¹(TT)→S_n and S₁→S_n' transitions; S_n and S_n' likely come from the antisymmetric and symmetric linear combinations, respectively, of the S₂ state localized on each pentacene unit in the dimer molecule. The ¹(TT)→S_n transition is an indicator of the intertriplet electronic coupling strength, because inserting a phenylene spacer or twisting the dihedral angle between the two pentacene chromophores decreases the intertriplet electronic coupling and diminishes this ESA peak. In addition to spectroscopic signature, the tightly bound ¹(TT) state also shows chemical reactivity that is distinctively different from that of an individual T₁ state. Using an electron-accepting iron oxide molecular cluster [Fe₈O₄] linked to the pentacene or pentacene dimer (BP0), we show that electron transfer to the cluster occurs efficiently from an individual T₁ in pentacene but not from the tightly bound ¹(TT) state. Thus, reducing intertriplet electronic coupling in ¹(TT) via molecular design might be necessary for the efficient harvesting of triplets from intramolecular singlet fission.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012704; SC0014563

OSTI ID:: 1413949

Report Number(s):: BNL--114744-2017-JA; KC0403020

Journal Information:: Science Advances, Journal Name: Science Advances Journal Issue: 7 Vol. 3; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

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Ultra-fast intramolecular singlet fission to persistent multiexcitons by molecular design Pun, Andrew B.; Asadpoordarvish, Amir; Kumarasamy, Elango Nature Chemistry, Vol. 11, Issue 9 https://doi.org/10.1038/s41557-019-0297-7	journal	August 2019
Slow charge transfer from pentacene triplet states at the Marcus optimum Pace, Natalie A.; Korovina, Nadezhda V.; Clikeman, Tyler T. Nature Chemistry, Vol. 12, Issue 1 https://doi.org/10.1038/s41557-019-0367-x	journal	November 2019
Impact of non-equilibrium molecular packings on singlet fission in microcrystals observed using 2D white-light microscopy Jones, Andrew C.; Kearns, Nicholas M.; Ho, Jia-Jung Nature Chemistry, Vol. 12, Issue 1 https://doi.org/10.1038/s41557-019-0368-9	journal	December 2019
Coupled double triplet state in singlet fission Kim, Hyungjun; Zimmerman, Paul M. Physical Chemistry Chemical Physics, Vol. 20, Issue 48 https://doi.org/10.1039/c8cp06256k	journal	January 2018
Striking the right balance of intermolecular coupling for high-efficiency singlet fission Pensack, Ryan D.; Tilley, Andrew J.; Grieco, Christopher Chemical Science, Vol. 9, Issue 29 https://doi.org/10.1039/c8sc00293b	journal	January 2018
Tuning the electronic properties of hexanuclear cobalt sulfide superatoms via ligand substitution Liu, Gaoxiang; Pinkard, Andrew; Ciborowski, Sandra M. Chemical Science, Vol. 10, Issue 6 https://doi.org/10.1039/c8sc03862g	journal	January 2019
Singlet fission in a hexacene dimer: energetics dictate dynamics Sanders, Samuel N.; Kumarasamy, Elango; Fallon, Kealan J. Chemical Science, Vol. 11, Issue 4 https://doi.org/10.1039/c9sc05066c	journal	January 2020
Structural origins of the electronic properties of materials via time-resolved infrared spectroscopy Munson, Kyle T.; Kennehan, Eric R.; Asbury, John B. Journal of Materials Chemistry C, Vol. 7, Issue 20 https://doi.org/10.1039/c9tc01348b	journal	January 2019
Enhancing the intermolecular singlet fission efficiency by controlling the self-assembly of amphipathic tetracene derivatives in aqueous solution Tang, Zhaofeng; Zhou, Sainan; Wang, Xiangyang Journal of Materials Chemistry C, Vol. 7, Issue 36 https://doi.org/10.1039/c9tc04070f	journal	January 2019
Conversion between triplet pair states is controlled by molecular coupling in pentadithiophene thin films Pace, Natalie A.; Rugg, Brandon K.; Chang, Christopher H. Chemical Science, Vol. 11, Issue 27 https://doi.org/10.1039/d0sc02497j	journal	January 2020
Singlet fission in spiroconjugated dimers Sandoval-Salinas, María E.; Carreras, Abel; Casado, Juan The Journal of Chemical Physics, Vol. 150, Issue 20 https://doi.org/10.1063/1.5097048	journal	May 2019
Morphology independent triplet formation in pentalene films: Singlet fission as the triplet formation mechanism Wang, Long; Wu, Yishi; Liu, Yanping The Journal of Chemical Physics, Vol. 151, Issue 12 https://doi.org/10.1063/1.5097192	journal	September 2019
Resolving population dynamics and interactions of multiple triplet excitons one molecule at a time Datko, Benjamin D.; Grimm, Ryan; Walwark, David J. The Journal of Chemical Physics, Vol. 151, Issue 4 https://doi.org/10.1063/1.5099920	journal	July 2019
Fluctuating exchange interactions enable quintet multiexciton formation in singlet fission Collins, Miles I.; McCamey, Dane R.; Tayebjee, Murad J. Y. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5115816	journal	October 2019
Routes to singlet exciton fission in rubrene crystals and amorphous films Finton, Drew M.; Wolf, Eric A.; Zoutenbier, Vincent S. AIP Advances, Vol. 9, Issue 9 https://doi.org/10.1063/1.5118942	journal	September 2019
Lessons from intramolecular singlet fission with covalently bound chromophores Korovina, Nadezhda V.; Pompetti, Nicholas F.; Johnson, Justin C. The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5135307	journal	January 2020

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