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Title: Vibronic fingerprint of singlet fission in hexacene

Abstract

Singlet fission has the great potential to overcome the Shockley–Queisser thermodynamic limit and thus promotes solar power conversion efficiency. However, the current limited understandings of detailed singlet fission mechanisms hinder a further improved design of versatile singlet fission materials. In the present study, we combined ultrafast transient infrared spectroscopy with ab initio calculations to elucidate the roles played by the vibrational normal modes in the process of singlet fission for hexacene. Our transient infrared experiments revealed three groups of vibrational modes that are prominent in vibronic coupling upon photoexcitation. Through our computational study, those normal modes with notable Franck-Condon shifts have been classified as ring-twisting modes near 1300.0 cm−1, ring-stretching modes near 1600.0 cm−1, and ring-scissoring modes near 1700.0 cm−1. Experimentally, a ring-stretching mode near 1620.0 cm−1 exhibits a significant blue-shift of 4.0 cm−1 during singlet fission, which reaction rate turns out to be 0.59 ± 0.07 ps. More interestingly, the blue-shifted mode was also identified by our functional mode singlet fission theory as the primary driving mode for singlet fission, suggesting the importance of vibronic coupling when a correlated triplet pair of hexacene is directly converted from its first excited state singlet exciton. Our findings indicate that the ultrafastmore » transient infrared spectroscopy, in conjunction with the nonadiabatic transition theory, is a powerful tool to probe the vibronic fingerprint of singlet fission.« less

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Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1546868
Grant/Contract Number:  
AC02-06CH11357; TG-CHE130008
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 5; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Deng, Gang-Hua, Wei, Qianshun, Han, Jian, Qian, Yuqin, Luo, Jun, Harutyunyan, Avetik R., Chen, Gugang, Bian, Hongtao, Chen, Hanning, and Rao, Yi. Vibronic fingerprint of singlet fission in hexacene. United States: N. p., 2019. Web. doi:10.1063/1.5110263.
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Deng, Gang-Hua, Wei, Qianshun, Han, Jian, Qian, Yuqin, Luo, Jun, Harutyunyan, Avetik R., Chen, Gugang, Bian, Hongtao, Chen, Hanning, & Rao, Yi. Vibronic fingerprint of singlet fission in hexacene. United States. https://doi.org/10.1063/1.5110263
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Deng, Gang-Hua, Wei, Qianshun, Han, Jian, Qian, Yuqin, Luo, Jun, Harutyunyan, Avetik R., Chen, Gugang, Bian, Hongtao, Chen, Hanning, and Rao, Yi. Mon . "Vibronic fingerprint of singlet fission in hexacene". United States. https://doi.org/10.1063/1.5110263.
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@article{osti_1546868,
title = {Vibronic fingerprint of singlet fission in hexacene},
author = {Deng, Gang-Hua and Wei, Qianshun and Han, Jian and Qian, Yuqin and Luo, Jun and Harutyunyan, Avetik R. and Chen, Gugang and Bian, Hongtao and Chen, Hanning and Rao, Yi},
abstractNote = {Singlet fission has the great potential to overcome the Shockley–Queisser thermodynamic limit and thus promotes solar power conversion efficiency. However, the current limited understandings of detailed singlet fission mechanisms hinder a further improved design of versatile singlet fission materials. In the present study, we combined ultrafast transient infrared spectroscopy with ab initio calculations to elucidate the roles played by the vibrational normal modes in the process of singlet fission for hexacene. Our transient infrared experiments revealed three groups of vibrational modes that are prominent in vibronic coupling upon photoexcitation. Through our computational study, those normal modes with notable Franck-Condon shifts have been classified as ring-twisting modes near 1300.0 cm−1, ring-stretching modes near 1600.0 cm−1, and ring-scissoring modes near 1700.0 cm−1. Experimentally, a ring-stretching mode near 1620.0 cm−1 exhibits a significant blue-shift of 4.0 cm−1 during singlet fission, which reaction rate turns out to be 0.59 ± 0.07 ps. More interestingly, the blue-shifted mode was also identified by our functional mode singlet fission theory as the primary driving mode for singlet fission, suggesting the importance of vibronic coupling when a correlated triplet pair of hexacene is directly converted from its first excited state singlet exciton. Our findings indicate that the ultrafast transient infrared spectroscopy, in conjunction with the nonadiabatic transition theory, is a powerful tool to probe the vibronic fingerprint of singlet fission.},
doi = {10.1063/1.5110263},
journal = {Journal of Chemical Physics},
number = 5,
volume = 151,
place = {United States},
year = {Mon Aug 05 00:00:00 EDT 2019},
month = {Mon Aug 05 00:00:00 EDT 2019}
}
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