Virtual screening is becoming a ground-breaking tool for molecular discovery due to the exponential growth of available computer time and constant improvement of simulation and machine learning techniques. We report an integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing. After exploring a search space of 1.6 million molecules and screening over 400,000 of them using time-dependent density functional theory, we identified thousands of promising novel organic light-emitting diode molecules across the visible spectrum. Our team collaboratively selected the best candidates from this set. The experimentally determined external quantum efficiencies for these synthesized candidates were as large as 22%.
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The authors acknowledge Samsung Advanced Institute of Technology for funding and Lumtec Inc. for custom synthesis of candidate materials. The assistance of Samsung for synthesis and characterization of lead compounds is acknowledged. M.A.B.-F. acknowledges support from the DOE Office of Science Graduate Fellowship. M.E. and T.W. were supported by the US Department of Energy, Office of Basic Energy Sciences (Award No. DE-FG02-07ER46474). G.M. thanks the German Academic Exchange Service (DAAD) for a postdoctoral fellowship. The authors acknowledge the use of the Harvard FAS Odyssey Cluster and support from FAS Research Computing.
The authors declare no competing financial interests.
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Gómez-Bombarelli, R., Aguilera-Iparraguirre, J., Hirzel, T. et al. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature Mater 15, 1120–1127 (2016). https://doi.org/10.1038/nmat4717
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