Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs

被引：28
|
作者：
De Angelis, Filippo
Santoro, Fabrizio [1 ]
Nazeruddin, Mohammad K. [2 ]
Barone, Vincenzo [1 ]
机构：
[1] IPCF, CNR, I-56124 Pisa, Italy
[2] Swiss Fed Inst Technol, Sch Basic Sci, Inst Chem Sci & Engn, Lab Photon & Interfaces, CH-1015 Lausanne, Switzerland
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 42期
关键词：
D O I：
10.1021/jp806519d
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：13181 / 13183
页数：3
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