Excitons in conjugated polymers from first principles

J.W. van der Horst, P.A. Bobbert, Peter A. Bobbert, W.F. Pasveer, M.A.J. Michels, G. Brocks, Paul J. Kelly

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5 Citations (Scopus)

Abstract

By a combination of ab-initio computational techniques, based on density-functional theory, GW theory, and the Bethe–Salpeter equation, we study the opto-electronic properties of several conjugated polymers and in particular the properties of excitons. We study three different situations: (I) an isolated polymer chain, (II) a chain embedded in a dielectric medium, and (III) a polymer crystal. Surprisingly, the results obtained for situation (II) generally agree best with experiment. We discuss possible reasons for this rule and an interesting exception.
Original languageUndefined
Pages (from-to)331-334
Number of pages4
JournalComputer physics communications
Volume147
Issue number1-2
DOIs
Publication statusPublished - 2002

Keywords

  • IR-74816
  • Conjugated polymers
  • Ab-initio techniques
  • Excitons
  • METIS-206459

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