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

Gyuhyeong Kim; Taeryang Hong; Nayeon Lee; JoongHwan Yang; Ji-Ho Baek; Jeom-Jae Kim; Soo-Young Yoon

doi:10.1117/12.2632221

3 October 2022 Methodology for the design of the emissive Ir complex with the ab-initio screening and the reinforcement learning

Gyuhyeong Kim, Taeryang Hong, Nayeon Lee, JoongHwan Yang, Ji-Ho Baek, Jeom-Jae Kim, Soo-Young Yoon

Author Affiliations +

Proceedings Volume 12227, Applications of Machine Learning 2022; 122270C (2022) https://doi.org/10.1117/12.2632221
Event: SPIE Optical Engineering + Applications, 2022, San Diego, California, United States

Abstract

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.

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Gyuhyeong Kim, Taeryang Hong, Nayeon Lee, JoongHwan Yang, Ji-Ho Baek, Jeom-Jae Kim, and Soo-Young Yoon "Methodology for the design of the emissive Ir complex with the ab-initio screening and the reinforcement learning", Proc. SPIE 12227, Applications of Machine Learning 2022, 122270C (3 October 2022); https://doi.org/10.1117/12.2632221

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