Ab-initio simulation of doped injection layers.

Optimization of doped injection layers in state-of-the-art OLEDs via experimental trial&error by tuning host-dopant combinations/concentrations is time-consuming and costly. We present a multiscale-simulation approach to investigate doping on microscopic level, i.e. the impact of microscopic properties on doping performance, and illustrate how to apply simulations towards materials design.