Rapid material screening and synthesis is critical, particularly with electronic materials.
Tony Sun and Anthony Schiavo, Lux Research09.07.16
Researchers from Harvard University, in collaboration with Massachusetts Institute of Technology (MIT) and Samsung, developed a material screening software, Molecular Space Shuttle (MSS), to identify high-performance molecules as blue thermally activated delayed fluorescence (TADF) emitters for organic light-emitting diodes (OLED).
By incorporating theoretical chemistry, machine learning, and cheminformatics, MSS identified thousands of potential candidates from a total of 1.6 million molecules. Some of the candidates with highest potentials are experimentally verified to demonstrate external quantum efficiencies (EQE) as high as 22%. In comparison, Cynora, a blue TADF emitter developer, reports EQE ranging between 10% to 18%, depending on the emitting wavelengths, and the record EQE in academia is about 20%.
The team demonstrated a process to not only screen for the top OLED candidates, but also to optimize the workflow between theorists and experimentalist over the
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