Robotic Process Automation-Driven Quantum Chemistry Approach in the Search of New Metal-Free Emitters

Nowadays, organic light-emitting diodes (OLEDs) are widely used in digital displays and are a promising light-source for future technology. Over the last few decades, huge resources have been devoted to the scientific search for new emitters and development of highly stable and efficient OLEDs. However, even today this problem remains a big challenge due to expensive and time consuming experiments. In this study we developed a semi-autonomous tool to generate numerous new metal-free emitter structures for optoelectronics based on combinatorial screening, Robotic Process Automation (RPA) technologies and quantum chemistry tools. Additionally, the developed system offers a significant advantage by operating continuously and autonomously on servers, without any interruptions, 24 hours a day, 7 days a week. Finally, all generated data and selected promising new compounds will be stored and presented for researcher overview and future experimental work.