Enhancing OLED outcoupling efficiency via atomistic-scale simulations

In this work, we describe an atomistic-scale modeling and simulation scheme to virtually screen both host materials and light emitters used in OLEDs while assessing molecular orientations in film. The work also demonstrates the ability to predict wavelength-dependent refractive indices from atomistic-scale up to achieve this goal. These findings would provide valuable guidelines for the development of new material architectures with superior optical loss properties as well as improved outcoupling efficiencies at the device level.