Design of efficient ambipolar host materials for organic blue electrophosphorescence: Theoretical characterization of hosts based on carbazole derivatives

Dongwook Kim*, Veaceslav Coropceanu, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

120 Scopus citations

Abstract

Density functional theory calculations were carried out to investigate the electronic structures of representative ambipolar hosts for blue electroluminescence, based on two carbazole end groups and meta-terphenyl (mTP)-like bridges. The bridge molecular segments include mTP, 2,6-bisphenylpyridine, 3,5-bisphenylpyridine, and 2,6-bisphenylpyrimidine. While the ionization potentials and electron affinities of these molecules are mainly determined by their hole- and electron-transport subunits, respectively, each subunit impacts the electronic properties of the other upon their binding, mainly in an inductive way. Importantly, the lowest triplet state of the hosts is determined to be confined into the mTP-like bridges since these are the subunits with lowest individual triplet energy. Extension of the phenyl-based π-conjugated system via meta linkages is found to be effective in modulating the electron affinity value while maintaining a high triplet energy.

Original languageEnglish (US)
Pages (from-to)17895-17900
Number of pages6
JournalJournal of the American Chemical Society
Volume133
Issue number44
DOIs
StatePublished - Nov 9 2011

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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