The physical and chemical properties of tris(8-hydroxyquinolinato)aluminum (Alq3), one of the organic materials most commonly used as the light-emitting layer of OLEDs, and the interface with possible metal cathodes are investigated by means of first-principles computer simulations. A number of new insights have emerged from this study, and we emphasize the consequences of the properties thus discovered with respect to the functioning of OLED devices. In particular, novel Alq3 derivatives can be designed with the aid of computations that should enhance the intrinsic luminescence of the pristine material.
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