Carl Degitz , Markus Schmid, Falk May, Jochen Pfister, Armin Auch, Wolfgang Brütting, and Wolfgang Wenzel
Chem. Mater. 2023, 35, 1, 295–303
https://doi.org/10.1021/acs.chemmater.2c03177
Due to their thin amourphous structure, unique electrical properties, and the associated variety of possible applications, OLEDs can now be found in smartphones, TVs, laptops, and wearables. While already big steps have been made in optimizing and understanding the properties influencing the external quantum efficiency (EQE), there is still room for improvement, especially when it comes to finding design principles for new emitter complexes. One contributer to the EQE here is the molecular orientation of the emitter in a given host matrix.
In this work the researchers study the viability of using molecular modeling approaches in sampling these emitter orientations for a set of already published homoleptic Ir carbene emitters and a set of emitter materials synthesized at Merck KGaA, Darmstadt, Germany, comprising both homoleptic and heteroleptic Ir(ppy)3 derivatives.
They combined these simulations with different measurements for the orientation parameter and EQE, all performed with the same material stack under the same conditions. The research team observed a good agreement between simulation and experiment and found that the horizontal orientation of emitter molecules seems to be the main factor contributing to a higher EQE.
The Setfos Optics module was used to calculate the maximum possible EQE for emitter.