The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

Tönu Pullerits. Portrait.

Tönu Pullerits

Professor

Tönu Pullerits. Portrait.

Charge-Separated States Determined Photoinduced Electron Transfer Efficiency in a D-D-A System in an External Electric Field

Author

  • Xinyue Wang
  • Hongxiang Wang
  • Meixia Zhang
  • Tõnu Pullerits
  • Peng Song

Summary, in English

Focusing on the photoinduced electron transfer properties of the D-D-A molecule ((TPA-TT)-BODIPY-C60) in an external electric field (Fext), the excited-state properties in which the double-donor molecule is excited to form three charge-separated states were simulated. The charge-Transfer processes of these three charge-separated states were investigated by considering the two donors as a whole ((TPA-TT-BODIPY)·+-C60·-) as a comparison object. The electronic coupling (VDA), reorganization energy (λ), and free energy (δG) of the different charge-separated states in Fext were calculated and simulated. The calculated results show that the λ of (TPA-TT-BODIPY)·+-C60·- ranges from 0.576 to 0.51 eV, and the calculated δG of exciton dissociation ranges from-1.402 to-1.143 eV, indicating that exciton dissociation occurs in the Marcus inverted region. In the range of Fext =-10 × 10-5 to 10 × 10-5 au, the trend of the charge-Transfer rate is gradually increasing, and the rate increase is mainly from the VDA and δG changes. Moreover, the rapid formation of the (TPA-TT)-BODIPY·+-C60·- charge-separated state and the formation of the long-lived (TPA-TT)·+-BODIPY-C60·- are indicated by the exciton dissociation rate. By studying the charge-Transfer parameters under different electric field directions, it is found that the regulation of electric field strength on the charge-Transfer rate is consistent. These results provide a feasible method for the rational design of a new type of electron transfer process with high efficiency of the D-D-A system.

Department/s

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

Publishing year

2023

Language

English

Pages

2805-2817

Publication/Series

Journal of Physical Chemistry C

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1932-7447