In silico material design and multiscale charge transport simulation for OLEDs

Abstract

In this study, we will present two topics. One is a systematic in silico material design for thermally activated delayed fluorescence (TADF) with very fast reverse intersystem crossing (RISC). The other is our recently-developed multiscale charge transport simulation based on the combination of quantum chemical calculations, molecular dynamics simulations, and kinetic Monte Carlo simulations. Using the simulation, we will investigate what happens in the emitter layer of organic light-emitting diodes.