Role of electronic localization in the phosphorescence of iridium sensitizing dyes

Burak Himmetoglu, Alex Marchenko, Ismaïla Dabo, Matteo Cococcioni

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy) 3, FIrpic, and PQIr, which are commonly used as sensitizers in organic optoelectronic devices. We show that electronic correlations play a crucial role in determining the excited-state energies in these systems, due to localization of electrons on Ir d orbitals. Electronic localization is captured by employing hybrid functionals within time-dependent density-functional theory and with Hubbard-model corrections within the Δ-SCF approach. The performance of both methods are studied comparatively and shown to be in good agreement with experiment. The Hubbard-corrected functionals provide further insight into the localization of electrons and on the charge-transfer character of excited-states. The gained insight allows us to comment on envisioned functionalization strategies to improve the performance of these systems. Complementary discussions on the Δ-SCF method are also presented in order to fill some of the gaps in the literature.

Original languageEnglish (US)
Article number154309
JournalJournal of Chemical Physics
Issue number15
StatePublished - Oct 21 2012

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Role of electronic localization in the phosphorescence of iridium sensitizing dyes'. Together they form a unique fingerprint.

Cite this