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Portrait of Tönu Pullerits; Photo: Kennet Ruona

Tönu Pullerits

Professor

Portrait of Tönu Pullerits; Photo: Kennet Ruona

External Electric Field-Dependent Photoinduced Charge Transfer in a Donor-Acceptor System for an Organic Solar Cell

Author

  • Peng Song
  • Yuanzuo Li
  • Fengcai Ma
  • Tönu Pullerits
  • Mengtao Sun

Summary, in English

External electric field is incorporated into the generalized Mulliken-Hush model and Marcus theory. With this new development, we have investigated the field-dependent electronic structure and rate of photoinduced charge transfer in organic donor-acceptor dyad using time-dependent density functional theory and extensive multidimensional visualization techniques. The model is used to evaluate the influence of the external electric field on the electronic coupling between donor and acceptor. The reorganization energy and the free energy change of the electron transfer were calculated. It was found that the major effects in the external electric field dependent rate of the charge transfer originate from changes in the electronic coupling. The new theoretical approach not only promotes a deeper understanding of the connection between the external electric field, chemical structure, and optical and electronic properties of the donor-acceptor system, but also can be used for rational design of novel donor-acceptor system for organic solar cells.

Department/s

  • Chemical Physics
  • NanoLund: Center for Nanoscience

Publishing year

2013

Language

English

Pages

15879-15889

Publication/Series

Journal of Physical Chemistry C

Volume

117

Issue

31

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Atom and Molecular Physics and Optics

Status

Published

ISBN/ISSN/Other

  • ISSN: 1932-7447