Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

TitleDesign of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Publication TypeJournal Article
Year of Publication2016
AuthorsGómez-Bombarelli, R, Aguilera-Iparraguirre, J, Hirzel, TD, Duvenaud, D, Maclaurin, D, Blood-Forsythe, MA, Chae, HSik, Einzinger, M, Ha, D-G, Wu, T, Markopoulos, G, Jeon, S, Kang, H, Miyazaki, H, Numata, M, Kim, S, Huang, W, Hong, SIk, Baldo, M, Adams, RP, Aspuru-Guzik, A
JournalNature Materials
Volume15
Issue10
Pagination1120 - +
Date Published2016/10//
ISBN Number1476-1122
Keywordsactivated delayed fluorescence, clean energy project, derivatives, electroluminescent devices, emitters, flow battery, oleds, Photovoltaics, quantum efficiency, transition
Abstract

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%.

Short TitleNat. Mater.