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Issue 12, 2006
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Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis

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Abstract

Tris(8-hydroxyquinoline)aluminum(III), AlQ3, is used in organic light-emitting diodes (OLEDs) as an electron-transport material and emitting layer. The reaction of AlQ3 with trace H2O has been implicated as a major failure pathway for AlQ3-based OLEDs. Hybrid density functional calculations have been carried out to characterize the hydrolysis of AlQ3. The thermochemical and atomistic details for this important reaction are reported for both the neutral and oxidized AlQ3/AlQ3+ systems. In support of experimental conclusions, the neutral hydrolysis reaction pathway is found to be a thermally activated process, having a classical barrier height of 24.2 kcal mol−1. First-principles infrared and electronic absorption spectra are compared to further characterize AlQ3 and the hydrolysis pathway product, AlQ2OH. The activation energy for the cationic AlQ3 hydrolysis pathway is found to be 8.5 kcal mol−1 lower than for the neutral reaction, which is significant since it suggests a role for charge imbalance in promoting chemical failure modes in OLED devices.

Graphical abstract: Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis

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Publication details

The article was received on 20 Oct 2005, accepted on 13 Feb 2006 and first published on 24 Feb 2006


Article type: Paper
DOI: 10.1039/B514898G
Phys. Chem. Chem. Phys., 2006,8, 1371-1377

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    Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis

    J. E. Knox, M. D. Halls, H. P. Hratchian and H. Bernhard Schlegel, Phys. Chem. Chem. Phys., 2006, 8, 1371
    DOI: 10.1039/B514898G

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