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Title: Temperature effects on singlet fission dynamics mediated by a conical intersection
Authors: Sun, Kewei
Xu, Quan
Chen, Lipeng
Gelin, Maxim F.
Zhao, Yang
Keywords: Engineering::Materials
Issue Date: 2020
Source: Sun, K., Xu, Q., Chen, L., Gelin, M. F., & Zhao, Y. (2020). Temperature effects on singlet fission dynamics mediated by a conical intersection. The Journal of Chemical Physics, 153(19), 194106-. doi:10.1063/5.0031435
Project: RG190/18
Journal: The Journal of Chemical Physics
Abstract: Finite-temperature dynamics of singlet fission in crystalline rubrene is investigated by utilizing the Dirac-Frenkel time-dependent variational method in combination with multiple Davydov D2 trial states. To probe temperature effects on the singlet fission process mediated by a conical intersection, the variational method is extended to include number state propagation with thermally averaged Boltzmann distribution as initialization. This allows us to simulate two-dimensional electronic spectroscopic signals of two-mode and three-mode models of crystalline rubrene in the temperature range from 0 K to 300 K. It is demonstrated that an elevated temperature facilitates excitonic population transfer and accelerates the singlet fission process. In addition, increasing temperature leads to dramatic changes in two-dimensional spectra, thanks to temperature-dependent electronic dephasing and to an increased number of system eigenstates amenable to spectroscopic probing.
ISSN: 0021-9606
DOI: 10.1063/5.0031435
Rights: © 2020 The Author(s). All rights reserved. This paper was published by AIP Publishing in The Journal of Chemical Physics and is made available with permission of The Author(s).
Fulltext Permission: embargo_20211123
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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