Abstract
In order to fulfill the demand for ever‐improving OLED panel properties, material design has to adapt quickly. We propose multiscale material simulations as a tool to elucidate structure‐property relations guiding us towards materials with desired properties. As an example, we present benchmarking and application of a simulation workflow for triplet emitter optical orientation validated by experiment. Using this we were able to improve the isotropic optical orientation of the phosphorescent triplet emitter Ir(ppy)3 to unprecedented orientation parameters o<0.1. This means that >90% of the emitter transition dipoles can be in the substrate plane, allowing for better outcoupling and thus higher external quantum efficiency. Such a high degree of orientation realized by help of material simulation is a remarkable result for octahedral (non‐planar) complexes based on Ir(ppy)3.
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