Optimizing Multiple Electronic Functions of Organic Electronics Materials by Electronic State Informatics

Organic electrochromic (OEC) materials have garnered significant attention for their potential applications in intelligent devices with curved surfaces. However, achieving the color purity and optimal oxidation potential for practical OEC device applications remained challenging since both properties are related to multiple electronic states. This study presents electronic state informatics to realize yellow OEC materials with optimal redox potential (hue = 93.5±5 degree, E(ox)= 0.15±0.05 V vs. Fc/Fc+). More than a million triphenylamine derivatives were screened using a high-precision machine learning model based on semiempirical PM6 molecular orbital calculations. Synthesizing a target derivative predicted by the model, it was confirmed that the candidate molecule was confirmed to be a pure yellow OEC material (hue = 93.6 degree) with E(ox)= 0.12 V.