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Computational studies on the injection, transport, absorption, and phosphoresce properties of a series of cationic iridium (III) complexes [Ir(C∧N)2(L)2]+ (C∧N = ppy, tpy, dfppy, bzq)
Article first published online: 4 APR 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 7, pages 1010–1017, 5 April 2013
How to Cite
Zhang, T.-T., Qi, X.-X., Jia, J. and Wu, H.-S. (2013), Computational studies on the injection, transport, absorption, and phosphoresce properties of a series of cationic iridium (III) complexes [Ir(C∧N)2(L)2]+ (C∧N = ppy, tpy, dfppy, bzq). Int. J. Quantum Chem., 113: 1010–1017. doi: 10.1002/qua.24104
- Issue published online: 20 FEB 2013
- Article first published online: 4 APR 2012
- Manuscript Accepted: 29 FEB 2012
- Manuscript Revised: 28 FEB 2012
- Manuscript Received: 14 DEC 2011
- National Nature Science Foundation of China. Grant Number: 21031003
- Shanxi Natural Science Foundation. Grant Number: 2010011012-1.
- iridium (III) complex;
- electronic structure;
- electron transport;
- spectroscopic property;
Quantum chemistry methods are applied to investigate the electronic structures, injection and transport properties, absorption and phosphorescence mechanism of a series of Iridium (III) complexes [Ir(C∧N)2(L)2]+ (L = 4-pyCO2Et; C∧N = 2-phenylpyridine, 1; 2-(4-tolyl)pyridine, 2; 2-(4,6-difluorophenyl)pyridimato, 3; benzoquinoline, 4), which may be used as emitters on organic light emitting diodes (OLEDs). Calculations of ionization potentials and electron affinities are used to evaluate the injection abilities of holes and electrons into these complexes. The reorganization energy (λ) calculations show that the four complexes are suitable as emitters in OLEDs. The absorptions and emissions can be tuned by adding substituent to the ppy ligand or extending the π-conjugation effect of the C∧N ligand, and quantum yields of 1–4 are investigated. In addition, no solvent effect is observed in the absorption and emission spectra. © 2012 Wiley Periodicals, Inc.