Phosphine oxide derivatives as hosts for blue phosphors: A joint theoretical and experimental study of their electronic structure

Dongwook Kim, Seyhan Salman, Veaceslav Coropceanu, Eric Salomon, Asanga B. Padmaperuma, Linda S. Sapochak, Antoine Kahn, Jean Luc Brédas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

96 Scopus citations


We report on a joint theoretical and experimental investigation of the electronic structure of a series of bis(diphenylphosphine oxide) derivatives containing a central aromatic core with high triplet energy. Such molecules can serve as host material in the emissive layer of blue electro-phosphorescent organic devices. The aromatic cores considered in the theoretical study consist of biphenyl, fiuorene, dibenzofuran, dibenzothiophene, dibenzothiophenesulfone, or carbazole, linked to the two phosphoryl groups in either para or meta positions. With respect to the isolated core molecules, it is found that addition of the diphenylphosphine oxide moieties has hardly any impact on the core geometry and only slightly reduces the energy of the lowest triplet state (by, at most, ∼0.2 eV). However, the diphenylphosphine oxide functionalities significantly impact the ionization potential and electron affinity values, in a way that is different for para and meta substitutions. Excellent comparison is obtained between the experimental UPS and IPES spectra of the para biphenyl and meta dibenzothiophene and dibenzothiophenesulfone compounds and the simulated spectra. In general, the phosphine oxide derivatives present triplet energies that are calculated to be at least 0.2 eV higher than those of currently widely used blue phosphorescent emitters.

Original languageEnglish (US)
Pages (from-to)247-254
Number of pages8
JournalChemistry of Materials
Issue number1
StatePublished - Jan 12 2010
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry


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