Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis

Physical Chemistry Chemical Physics : PCCP
John E KnoxH Bernhard Schlegel

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.

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Citations

Dec 20, 2013·ACS Applied Materials & Interfaces·André RäupkeThomas Riedl
Oct 12, 2012·Luminescence : the Journal of Biological and Chemical Luminescence·S A BhagatS J Dhoble
Aug 16, 2013·Luminescence : the Journal of Biological and Chemical Luminescence·S A BhagatS J Dhoble
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Jul 18, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·I IwakuraY Koide
Nov 7, 2019·The Journal of Physical Chemistry. B·Yue QiuM D Ediger

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