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https://hdl.handle.net/10356/145943
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DC Field | Value | Language |
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dc.contributor.author | Sun, Kewei | en_US |
dc.contributor.author | Xu, Quan | en_US |
dc.contributor.author | Chen, Lipeng | en_US |
dc.contributor.author | Gelin, Maxim F. | en_US |
dc.contributor.author | Zhao, Yang | en_US |
dc.date.accessioned | 2021-01-15T06:18:54Z | - |
dc.date.available | 2021-01-15T06:18:54Z | - |
dc.date.issued | 2020 | - |
dc.identifier.citation | 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 | en_US |
dc.identifier.issn | 0021-9606 | en_US |
dc.identifier.other | 0000-0003-1542-8352 | - |
dc.identifier.other | 0000-0003-1415-4767 | - |
dc.identifier.other | 0000-0003-3092-3343 | - |
dc.identifier.other | 0000-0002-7916-8687 | - |
dc.identifier.uri | https://hdl.handle.net/10356/145943 | - |
dc.description.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. | en_US |
dc.description.sponsorship | Ministry of Education (MOE) | en_US |
dc.language.iso | en | en_US |
dc.relation | RG190/18 | en_US |
dc.relation | MOE2019-T2-1-085 | en_US |
dc.relation.ispartof | The Journal of Chemical Physics | en_US |
dc.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). | en_US |
dc.subject | Engineering::Materials | en_US |
dc.title | Temperature effects on singlet fission dynamics mediated by a conical intersection | en_US |
dc.type | Journal Article | en |
dc.contributor.school | School of Materials Science and Engineering | en_US |
dc.identifier.doi | 10.1063/5.0031435 | - |
dc.description.version | Published version | en_US |
dc.identifier.pmid | 33218234 | - |
dc.identifier.scopus | 2-s2.0-85096301964 | - |
dc.identifier.issue | 19 | en_US |
dc.identifier.volume | 153 | en_US |
dc.subject.keywords | Conical Intersection | en_US |
dc.subject.keywords | Singlet Fission | en_US |
dc.description.acknowledgement | The authors thank Frank Grossmann for enlightening discussions. The authors gratefully acknowledge the support of the Singapore Ministry of Education Academic Research Fund Tier 1 (Grant No. RG190/18) and Tier 2 (Grant No. MOE2019-T2-1-085). M. F. Gelin acknowledges the support of Hangzhou Dianzi University through the startup funding. K. Sun would like to thank the Natural Science Foundation of Zhejiang Province (Grant No. LY18A040005) for support. Q. Xu acknowledges the support of the Graduate Scientific Research Foundation of Hangzhou Dianzi University. | en_US |
item.fulltext | With Fulltext | - |
item.grantfulltext | open | - |
Appears in Collections: | MSE Journal Articles |
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File | Description | Size | Format | |
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Temperature effects on singlet fission dynamics mediated by a conical intersection.pdf | 3.34 MB | Adobe PDF | View/Open |
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