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.


Published in:
Journal Of Physical Chemistry B, 112, 13181-13183
Year:
2008
Keywords:
Laboratories:




 Record created 2010-11-30, last modified 2018-01-28


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