Theoretical study on the absorption spectra of fac-Ir(ppy)3 in the amorphous phase of organic electro-luminescent devices

Theoretical study on the absorption spectra of fac-Ir(ppy)3 in the amorphous phase of organic... Absorption spectra in the amorphous phase consisting of Ir(ppy)3 and 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP) molecules were theoretically investigated. The equilibrium structures in amorphous phase were simulated by QM/MM MD calculations. The results of calculation suggest that eleven CBP molecules exist as the closest neighbors of Ir(ppy)3. Time-dependent density functional theory (TD-DFT) calculations successfully reproduced the experimental absorption spectra. For Ir(ppy)3 in the gas phase, the most important spectral peak at the wavelength of 400 nm can be assigned principally to the one-electron excitation from HOMO-1 to LUMO+2, where the main component of HOMO-1 is the d orbital of the Ir atom and that of LUMO+2 is the π* orbital of the ligands. When Ir(ppy)3 strongly interacts with a CBP molecule, the π* orbital of the ligand is delocalized into the CBP molecule. This is the reason why the spectral peak at the wavelength of 400 nm almost disappears in the amorphous phase. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Theoretical study on the absorption spectra of fac-Ir(ppy)3 in the amorphous phase of organic electro-luminescent devices

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Publisher
Springer Netherlands
Copyright
Copyright © 2009 by Springer Science+Business Media BV
Subject
Chemistry; Inorganic Chemistry ; Physical Chemistry ; Catalysis
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-009-0079-8
Publisher site
See Article on Publisher Site

Abstract

Absorption spectra in the amorphous phase consisting of Ir(ppy)3 and 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP) molecules were theoretically investigated. The equilibrium structures in amorphous phase were simulated by QM/MM MD calculations. The results of calculation suggest that eleven CBP molecules exist as the closest neighbors of Ir(ppy)3. Time-dependent density functional theory (TD-DFT) calculations successfully reproduced the experimental absorption spectra. For Ir(ppy)3 in the gas phase, the most important spectral peak at the wavelength of 400 nm can be assigned principally to the one-electron excitation from HOMO-1 to LUMO+2, where the main component of HOMO-1 is the d orbital of the Ir atom and that of LUMO+2 is the π* orbital of the ligands. When Ir(ppy)3 strongly interacts with a CBP molecule, the π* orbital of the ligand is delocalized into the CBP molecule. This is the reason why the spectral peak at the wavelength of 400 nm almost disappears in the amorphous phase.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Oct 15, 2009

References

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