Quantum-chemical design of host materials for full-color triplet emission

Igor Avilov*, Philippe Marsal, Jean Luc Brédas, David Beljonne

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

104 Scopus citations


The design of molecular hosts suitable for efficient color-tunable triplet emission was investigated using density functional theory (DFT). The influence of molecular topology on the triplet excited-state properties were observed using carbazole (CBZ) and spiro building blocks. The host materials suitable for blue-light-emitting devices can be designed by interconnecting CBZ and spiro monomers through their meta (3,6) positions. A series of oligomers substituted with electroactive groups on side fluorene moieties of their spiro units was also investigated. The results show that lowest triplet state of oligomers with interconnections in meta positions is localized on side segments.

Original languageEnglish (US)
Pages (from-to)1624-1629
Number of pages6
JournalAdvanced Materials
Issue number18
StatePublished - Sep 16 2004
Externally publishedYes

ASJC Scopus subject areas

  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering


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