Researchers use AI and machine learning to design two new promising blue TADF OLED emitters

Researchers at Nagoya University and Kyushu University have utilized AI and machine learning to design new OLED TADF emitter molecules, focusing on "boron-free" 13-ring frameworks. 

The researchers restricted the molecules to contain only carbon, hydrogen and nitrogen atoms, and generated a virtual library with more than 19,000 molecules. Out of these molecules, 17,000 could be 3D modeled, and then after large-scale screening, 50 promising candidates were selected for higher-level quantum chemical calculations. Finally, the two most promising molecules were selected to be synthesized and tested in actual OLED devices.

The two molecules Cz-PAH-1, and Cz-PAH-2, exhibited narrow bandwidths blue emission, with photoluminescence quantum yields close to 100%. A device based on Cz-PAH-1 approached the blue-primary color defined by the next-generation Rec. 2020 ultra-high-definition display standard, while a device using Cz-PAH-2 achieved an exceptionally high maximum external quantum efficiency of 35.2%.