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Study on the Influence of External Electric Field Control and Vibrational Quantum Effect on the Charge Separation Mechanism in Fullerene-Based Systems

Wang, Xinyue ; Guo, Huijie ; Kang, Dawei ; Pullerits, Tõnu LU and Song, Peng (2025) In Journal of Physical Chemistry A 129(5). p.1207-1218
Abstract

Based on the DCV-C60 system of fullerene acceptor organic solar cell active materials, the charge transfer process of D-A type molecular materials under the action of an external electric field (Fext) was explored. Within the range of electric field application, the excited state characteristics exhibit certain regular changes. Based on reducing the excitation energy, the excitation mode shows a trend of developing toward low excited states. The effect of solvent polarity on the stability and reorganization energy of the charge transfer state was investigated. The dependence of charge separation parameters on specific molecular structures within the electric field range was studied, proving that the electric field... (More)

Based on the DCV-C60 system of fullerene acceptor organic solar cell active materials, the charge transfer process of D-A type molecular materials under the action of an external electric field (Fext) was explored. Within the range of electric field application, the excited state characteristics exhibit certain regular changes. Based on reducing the excitation energy, the excitation mode shows a trend of developing toward low excited states. The effect of solvent polarity on the stability and reorganization energy of the charge transfer state was investigated. The dependence of charge separation parameters on specific molecular structures within the electric field range was studied, proving that the electric field set along the electron transfer direction can indeed accelerate charge separation. The influence of vibrational modes on the charge separation process was studied, and the results showed that the vibrational quantum tunneling effect significantly promoted the charge separation. Therefore, considering the vibrational excitation effect and the perturbation of the nuclear-electron interaction is crucial for more accurate simulation of the electron-vibration coupling process in the excited state.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry A
volume
129
issue
5
pages
12 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • pmid:39873627
  • scopus:85216647620
ISSN
1089-5639
DOI
10.1021/acs.jpca.4c04640
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2025 American Chemical Society.
id
bc13420f-64eb-4398-a40f-6ce594f66e89
date added to LUP
2025-03-27 15:35:15
date last changed
2025-07-03 22:36:43
@article{bc13420f-64eb-4398-a40f-6ce594f66e89,
  abstract     = {{<p>Based on the DCV-C<sub>60</sub> system of fullerene acceptor organic solar cell active materials, the charge transfer process of D-A type molecular materials under the action of an external electric field (F<sub>ext</sub>) was explored. Within the range of electric field application, the excited state characteristics exhibit certain regular changes. Based on reducing the excitation energy, the excitation mode shows a trend of developing toward low excited states. The effect of solvent polarity on the stability and reorganization energy of the charge transfer state was investigated. The dependence of charge separation parameters on specific molecular structures within the electric field range was studied, proving that the electric field set along the electron transfer direction can indeed accelerate charge separation. The influence of vibrational modes on the charge separation process was studied, and the results showed that the vibrational quantum tunneling effect significantly promoted the charge separation. Therefore, considering the vibrational excitation effect and the perturbation of the nuclear-electron interaction is crucial for more accurate simulation of the electron-vibration coupling process in the excited state.</p>}},
  author       = {{Wang, Xinyue and Guo, Huijie and Kang, Dawei and Pullerits, Tõnu and Song, Peng}},
  issn         = {{1089-5639}},
  language     = {{eng}},
  month        = {{02}},
  number       = {{5}},
  pages        = {{1207--1218}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry A}},
  title        = {{Study on the Influence of External Electric Field Control and Vibrational Quantum Effect on the Charge Separation Mechanism in Fullerene-Based Systems}},
  url          = {{http://dx.doi.org/10.1021/acs.jpca.4c04640}},
  doi          = {{10.1021/acs.jpca.4c04640}},
  volume       = {{129}},
  year         = {{2025}},
}