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Tönu Pullerits. Portrait.

Tönu Pullerits

Professor

Tönu Pullerits. Portrait.

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

Author

  • Xinyue Wang
  • Huijie Guo
  • Dawei Kang
  • Tõnu Pullerits
  • Peng Song

Summary, in English

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.

Department/s

  • eSSENCE: The e-Science Collaboration
  • Chemical Physics
  • NanoLund: Centre for Nanoscience
  • LTH Profile Area: Nanoscience and Semiconductor Technology
  • LTH Profile Area: Photon Science and Technology
  • LU Profile Area: Light and Materials

Publishing year

2025-02-06

Language

English

Pages

1207-1218

Publication/Series

Journal of Physical Chemistry A

Volume

129

Issue

5

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1089-5639