Computer simulations for organic light-emitting diodes

The physical and chemical properties of tris(8-hydroxyquinolinato)aluminum (Alq(3)), one of the organic materials most commonly used as the light-emit ting layer of OLEDs, and the interface with possible metal cathodes are inv estigated by means of first-principles computer simulations. A number of ne w insights have emerged from this study, and we emphasize the consequences of the properties thus discovered with respect to the functioning of OLED d evices, In particular, novel Alq(3) derivatives can be designed with the ai d of computations that should enhance the intrinsic luminescence of the pri stine material.