Temperature Effects in Singlet Fission under Vibrational Strong Couplings in a Cavity.

Authors

Xiao Wang, Kewei Sun, Haomin Xiao, Yang Zhao, Maxim F Gelin

Published in

Journal of chemical theory and computation. May 20, 2025. Epub May 20, 2025.

Abstract

We use the numerically accurate multiple Davydov ansatz with thermo-field dynamics (mDA-TFD) methodology to simulate quantum evolution of the conical intersection (CI)-driven singlet fission (SF) system strongly coupled to an optical cavity. We comprehensively analyze the impact of temperature, cavity-mode frequencies and lifetimes, vibrational coupling, and averaged numbers of photons pumped into the cavity modes on the SF dynamics. We have unveiled several new mechanisms regulating the CI-driven SF process in optical cavities, providing theoretical guidance for enhancing the SF efficiency. In particular, we have demonstrated that the simultaneous variation of several parameters governing SF can cause unconventional but robust cooperative effects, which may help to control SF in real systems.

PMID:
40392961
Bibliographic data and abstract were imported from PubMed on 21 May 2025.

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