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

Mengtao Sun, Pär Kjellberg, Wichard Beenken, Tönu Pullerits

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)474-484
JournalChemical Physics
Issue number2-3
Publication statusPublished - 2006

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060)

Subject classification (UKÄ)

  • Atom and Molecular Physics and Optics

Free keywords

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


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