Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/150946
Title: Singlet fission dynamics and optical spectra of pentacene and its derivatives
Authors: Sun, Kewei
Liu, Xiaohui
Hu, Wangjun
Zhang, Mingtao
Long, Guankui
Zhao, Yang
Keywords: Engineering::Materials
Issue Date: 2021
Source: Sun, K., Liu, X., Hu, W., Zhang, M., Long, G. & Zhao, Y. (2021). Singlet fission dynamics and optical spectra of pentacene and its derivatives. Physical Chemistry Chemical Physics, 23(22), 12654-12667. https://dx.doi.org/10.1039/D1CP00563D
Project: 2018-T1-002-175
MOE2019-T2-1-085
2020-T1-002-075
Journal: Physical Chemistry Chemical Physics
Abstract: A multimode Brownian oscillator model is employed to investigate the absorption spectra of pentacene and its derivatives in solution and thin films. Excellent agreement has been obtained between simulated and measured absorption spectra. Furthermore, using parameters obtained from fitting the absorption spectra of these pentacene derivatives, the singlet fission dynamics and two-dimensional electronic spectra of an ab initio Hamiltonian are investigated by Dirac–Frenkel time-dependent variation with multiple Davydov trial states. It is found that the periodic wave packet motion induced in the displaced excited state, and the accompanying vibrational relaxation, can be visualized by two-dimensional electronic spectra at short times.
URI: https://hdl.handle.net/10356/150946
ISSN: 1463-9076
DOI: 10.1039/D1CP00563D
Rights: © 2021 The Owner Societies. All rights reserved. This paper was published by Royal Society of Chemistry in Physical Chemistry Chemical Physics and is made available with permission of The Owner Societies.
Fulltext Permission: embargo_20220609
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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