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Portrait of Tönu Pullerits; Photo: Kennet Ruona

Tönu Pullerits

Professor

Portrait of Tönu Pullerits; Photo: Kennet Ruona

Excited state properties of neutral and charged ter-fluorene with and without a keto-defect

Author

  • W J D Beenken
  • M Sun
  • G Zhao
  • Tönu Pullerits

Summary, in English

Stimulated by the recent experimental report of optical properties of charged oligofluorenes [S. Fratiloiu et al., J. Phys. Chem. B 210, 59845993 (2006)], we have used time-dependent density functional theory (TD-DFT) to study the electronic structure of neutral and charged ter-fluorene with and without keto-defect. We have characterized the excited states by site- and space-based representations of the density matrix. For the defectless neutral species we found typical excitons, while the first excited states of the corresponding charged species represent long-range oscillations of the electron or hole along the whole oligomer. For the neutral ketonized ter-fluorene we found trapping of the excited electron. Similarly, the unpaired electron of the anion ground' state is trapped. The excited state properties of the cation; however, are insensitive to the keto-defect.

Department/s

  • Chemical Physics

Publishing year

2008

Language

English

Pages

849-853

Publication/Series

Physica Status Solidi. B: Basic Research

Volume

245

Issue

5

Document type

Journal article

Publisher

John Wiley and Sons

Topic

  • Atom and Molecular Physics and Optics

Keywords

  • 71.15.Mb
  • 71.20.Rv

Status

Published

ISBN/ISSN/Other

  • ISSN: 0370-1972