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|Title:||Temperature effects on singlet fission dynamics mediated by a conical intersection||Authors:||Sun, Kewei
Gelin, Maxim F.
|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.||URI:||https://hdl.handle.net/10356/145943||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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