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Title: Engineering cavity singlet fission in rubrene
Authors: Sun, Kewei
Gelin, Maxim F.
Zhao, Yang
Keywords: Science::Chemistry::Physical chemistry
Issue Date: 2022
Source: Sun, K., Gelin, M. F. & Zhao, Y. (2022). Engineering cavity singlet fission in rubrene. Journal of Physical Chemistry Letters, 13(18), 4090-4097.
Project: RG190/18 
Journal: Journal of Physical Chemistry Letters 
Abstract: By employing the numerically exact multiple Davydov D2 ansatz, we study cavity-manipulated singlet fission that is mediated by polaritonic conical intersections for both one- and two-molecule systems. The population evolution of the TT state and the cavity photons is carefully examined in search for a high fission efficiency via cavity engineering. Several interesting mechanisms have been uncovered, such as photon-assisted singlet fission, system localization via a displaced photon state, and collective enhancement of the fission efficiency for the two-molecule system. It is also found that the system localization process in the two-molecule system differs substantially from that in the one-molecule system because of the appearance of a novel central polaritonic conical intersection in the two-molecule system. It has been demonstrated that the cavity-controlled singlet fission process can be switched on and off by controlling the average pumping photon number.
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.2c00801
Schools: School of Materials Science and Engineering 
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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