Methodology for the design of the emissive Ir complex with the ab-initio screening and the reinforcement learning

Currently, the external quantum efficiency (EQE) of OLED devices is almost at a limit. One of the causes of these limitations is that the performance of phosphorescent molecules designed by humans is at the limit. To overcome the limitation, we introduce a methodology for screening multiple molecules using reinforcement learning and density function theory (DFT). We first set up an environment where phosphorescent molecules can be designed, and explore molecular space using reinforcement learning and density functional tight binding (DFTB) theory. Subsequently, the molecules produced as candidate groups are screened by wavelength, bond dissociation energy (BDE), photoluminescence quantum yield (PLQY), and emitting dipole orientation (EDO) using the time-dependent DFT and molecular dynamics (MD). As a result, we successively found new ways to design new green cores.