Theoretical investigation of phenylene-based materials in their pristine and doped state

Egbert Zojer, Jérôme Cornil, Günther Leising, Jean Luc Brédas

Research output: Contribution to journalConference articlepeer-review

3 Scopus citations


Phenylene-based organic materials play an important role in organic device technology, especially in light emitting diodes and displays. We have investigated their geometries and optical transitions in both pristine and doped states, paying special attention to chain-length effects as well as to the implications of inter-ring twists considering also bridged ladder type molecules. Our calculations give an extent of four benzene rings for the geometry modifications associated with the formation of polarons and six to eight rings for bipolarons. We calculate two sub-gap absorption features for polarons in short-chain molecules and a single peak for bipolarons. In longer chains and for interacting bipolarons, this situation changes considerably within the theoretical framework we use.

Original languageEnglish (US)
Pages (from-to)307-310
Number of pages4
JournalOptical Materials
Issue number2
StatePublished - Jun 1999
Externally publishedYes
EventProceedings of the 1998 Molecular Photonics for Optical Telecommunications: Materials, Physics and Device Technology - Strasbourg
Duration: Jun 15 1998Jun 19 1998

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Computer Science
  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Electrical and Electronic Engineering


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