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Portrait of Tönu Pullerits; Photo: Kennet Ruona

Tönu Pullerits

Professor

Portrait of Tönu Pullerits; Photo: Kennet Ruona

Comparison of the electronic structure of PPV and its derivative DIOXA-PPV

Author

  • Mengtao Sun
  • Pär Kjellberg
  • Wichard Beenken
  • Tönu Pullerits

Summary, in English

Electronic structure of two conjugated polymers, PPV and its derivative DIOXA-PPV, are studied by quantum-chemistry methods. Good agreement between the calculations and available experimental data validates the applied methods and enables us to draw conclusions about properties of excitons and polarons in these polymers. In particular, simultaneous use of different correlation plots in atomic site representation and transition densities in real space representation reveals electronic structure and spatial localization of the elementary excitations. The properties of the DIOXA-PPV are discussed in context of possible applications in molecular electronics devices. (c) 2006 Elsevier B.V. All rights reserved.

Department/s

  • Chemical Physics

Publishing year

2006

Language

English

Pages

474-484

Publication/Series

Chemical Physics

Volume

327

Issue

2-3

Document type

Journal article

Publisher

Elsevier

Topic

  • Atom and Molecular Physics and Optics

Keywords

  • site representation
  • intramolecular charge and energy transfer
  • electron-hole coherence
  • real-space representation

Status

Published

ISBN/ISSN/Other

  • ISSN: 0301-0104