About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
IBM J. Res. Dev
Paper
Computer simulations for organic light-emitting diodes
Abstract
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.