research article
Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs
We performed fully first principles quantum mechanical calculations of the ground and excited state geometries and harmonic vibrational frequencies of two prototype cationic Ir(III) complexes showing high emission quantum efficiencies. Thanks to recent theoretical advances, we have been able for the first time to simulate their vibrationally resolved emission spectra. Our results, in good agreement with the experiment, allow us to calculate the CIE coordinates and therefore the emission color of this important class of emitters for OLEDs and LECs.
Type
research article
Web of Science ID
WOS:000260100900004
Author(s)
Date Issued
2008
Published in
Volume
112
Start page
13181
End page
13183
Editorial or Peer reviewed
REVIEWED
Written at
OTHER
EPFL units
Available on Infoscience
November 30, 2010
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