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 · 14 July 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 (CFN)

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

Grant/Contract Number:: SC0012704; SC0014563

OSTI ID:: 1413949

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

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

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 82 works

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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
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
Sensitive Direct Converting X‐Ray Detectors Utilizing Crystalline CsPbBr ₃ Perovskite Films Fabricated via Scalable Melt Processing Matt, Gebhard J.; Levchuk, Ievgen; Knüttel, Judith Advanced Materials Interfaces, Vol. 7, Issue 4 https://doi.org/10.1002/admi.201901575	journal	January 2020
Conformational Planarization versus Singlet Fission: Distinct Excited-State Dynamics of Cyclooctatetraene-Fused Acene Dimers Yamakado, Takuya; Takahashi, Shota; Watanabe, Kazuya Angewandte Chemie, Vol. 130, Issue 19 https://doi.org/10.1002/ange.201802185	journal	March 2018
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
New insights into the design of conjugated polymers for intramolecular singlet fission Hu, Jiahua; Xu, Ke; Shen, Lei Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05389-w	journal	July 2018
Pentacene Dimers as a Critical Tool for the Investigation of Intramolecular Singlet Fission Hetzer, Constantin; Guldi, Dirk M.; Tykwinski, Rik R. Chemistry - A European Journal, Vol. 24, Issue 33 https://doi.org/10.1002/chem.201705355	journal	March 2018
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