On the luminescence efficiency of polymer light-emitting diodes: A quantum-chemical investigation

D. Beljonne*, Z. Shuai, J. Cornil, J. Ph Calbert, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


Correlated quantum-chemical techniques are applied to the description of electronic excitations in luminescent conjugated polymers. We first address the role of intermolecular interactions on the emission properties of organic conjugated materials. The nature of the lowest excited states in molecular aggregates is discussed and a special emphasis is devoted to the chain-length dependence of the exciton coupling. By applying a molecular orbital perturbation approach, we then calculate the formation rates for singlet and triplet molecular excitons associated with intermolecular charge-transfer processes. Application of our approach to a model system for poly(paraphenylenevinylene) shows that the ratio between the electroluminescence and photoluminescence quantum yields generally exceeds the 25% spin-degeneracy statistical limit.

Original languageEnglish (US)
Pages (from-to)57-62
Number of pages6
JournalJournal of Photochemistry and Photobiology A: Chemistry
Issue number1
StatePublished - Oct 31 2001
Externally publishedYes


  • Davydov splitting (DS)
  • Light-emitting diodes (LED)
  • Poly(paraphenylenevinylene) (PPV)

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • General Physics and Astronomy


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