Microscopic theory of singlet exciton fission. III. Crystalline pentacene

doi:10.1063/1.4892793

Title: Microscopic theory of singlet exciton fission. III. Crystalline pentacene

Journal Article · Thu Aug 21 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4892793· OSTI ID:22419807

Berkelbach, Timothy C., E-mail: tcb2112@columbia.edu; Reichman, David R., E-mail: drr2103@columbia.edu ^[1]; Hybertsen, Mark S., E-mail: mhyberts@bnl.gov ^[2]

Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027 (United States)
Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)

We extend our previous work on singlet exciton fission in isolated dimers to the case of crystalline materials, focusing on pentacene as a canonical and concrete example. We discuss the proper interpretation of the character of low-lying excited states of relevance to singlet fission. In particular, we consider a variety of metrics for measuring charge-transfer character, conclusively demonstrating significant charge-transfer character in the low-lying excited states. The impact of this electronic structure on the subsequent singlet fission dynamics is assessed by performing real-time master-equation calculations involving hundreds of quantum states. We make direct comparisons with experimental absorption spectra and singlet fission rates, finding good quantitative agreement in both cases, and we discuss the mechanistic distinctions that exist between small isolated aggregates and bulk systems.

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OSTI ID:: 22419807

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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A molecular movie of ultrafast singlet fission. Schnedermann, Christoph; Alvertis, Antonios; Wende, Torsten Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.43274	text	January 2019
On the Possibility of Singlet Fission in Crystalline Quaterrylene Wang, Xiaopeng; Liu, Xingyu; Cook, Cameron arXiv https://doi.org/10.48550/arxiv.1709.04493	text	January 2017
Vibronic exciton theory of singlet fission. III. How vibronic coupling and thermodynamics promote rapid triplet generation in pentacene crystals Tempelaar, Roel; Reichman, David R. arXiv https://doi.org/10.48550/arxiv.1803.10216	text	January 2018
Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates Guerrini, Michele; Cocchi, Caterina; Calzolari, Arrigo The Journal of Physical Chemistry C, Vol. 123, Issue 11 https://doi.org/10.1021/acs.jpcc.8b11709	journal	February 2019
A Direct Mechanism of Ultrafast Intramolecular Singlet Fission in Pentacene Dimers Fuemmeler, Eric G.; Sanders, Samuel N.; Pun, Andrew B. ACS Central Science, Vol. 2, Issue 5 https://doi.org/10.1021/acscentsci.6b00063	journal	May 2016
Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers Nagami, Takanori; Ito, Soichi; Kubo, Takashi ACS Omega, Vol. 2, Issue 8 https://doi.org/10.1021/acsomega.7b00655	journal	August 2017
Singlet-Fission-Induced Enhancement of Third-Order Nonlinear Optical Properties of Pentacene Dimers Tonami, Takayoshi; Nagami, Takanori; Okada, Kenji ACS Omega, Vol. 4, Issue 14 https://doi.org/10.1021/acsomega.9b02378	journal	September 2019
Intermolecular Vibrations Drive Ultrafast Singlet Fission Duan, Hong-Guang; 1, Ajay Jha; Li, Xin arXiv https://doi.org/10.48550/arxiv.1910.03338	preprint	January 2019
Inverse Design of Potential Singlet Fission Molecules using a Transfer Learning Based Approach Subramanian, Akshay; Saha, Utkarsh; Sharma, Tejasvini arXiv https://doi.org/10.48550/arxiv.2003.07666	preprint	January 2020
Nuclear dynamics of singlet exciton fission: a direct observation in pentacene single crystals Seiler, Hélène; Krynski, Marcin; Zahn, Daniela arXiv https://doi.org/10.48550/arxiv.2011.12016	text	January 2020

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Title: Microscopic theory of singlet exciton fission. III. Crystalline pentacene

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