Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/145943
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dc.contributor.authorSun, Keweien_US
dc.contributor.authorXu, Quanen_US
dc.contributor.authorChen, Lipengen_US
dc.contributor.authorGelin, Maxim F.en_US
dc.contributor.authorZhao, Yangen_US
dc.date.accessioned2021-01-15T06:18:54Z-
dc.date.available2021-01-15T06:18:54Z-
dc.date.issued2020-
dc.identifier.citationSun, 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:10.1063/5.0031435en_US
dc.identifier.issn0021-9606en_US
dc.identifier.other0000-0003-1542-8352-
dc.identifier.other0000-0003-1415-4767-
dc.identifier.other0000-0003-3092-3343-
dc.identifier.other0000-0002-7916-8687-
dc.identifier.urihttps://hdl.handle.net/10356/145943-
dc.description.abstractFinite-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.sponsorshipMinistry of Education (MOE)en_US
dc.language.isoenen_US
dc.relationRG190/18en_US
dc.relationMOE2019-T2-1-085en_US
dc.relation.ispartofThe Journal of Chemical Physicsen_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.subjectEngineering::Materialsen_US
dc.titleTemperature effects on singlet fission dynamics mediated by a conical intersectionen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.identifier.doi10.1063/5.0031435-
dc.description.versionPublished versionen_US
dc.identifier.pmid33218234-
dc.identifier.scopus2-s2.0-85096301964-
dc.identifier.issue19en_US
dc.identifier.volume153en_US
dc.subject.keywordsConical Intersectionen_US
dc.subject.keywordsSinglet Fissionen_US
dc.description.acknowledgementThe 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
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