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

Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, David Duvenaud, Dougal Maclaurin, Martin A. Blood-Forsythe, Hyun Sik Chae, Markus Einzinger, Dong Gwang Ha, Tony Wu, Georgios Markopoulos, Soonok Jeon, Hosuk Kang, Hiroshi Miyazaki, Masaki Numata, Sunghan Kim, Wenliang Huang, Seong Ik Hong, Marc Baldo, Ryan P. AdamsAlán Aspuru-Guzik

Research output: Contribution to journalArticlepeer-review

325 Scopus citations

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%.

Original languageEnglish (US)
Pages (from-to)1120-1127
Number of pages8
JournalNature Materials
Volume15
Issue number10
DOIs
StatePublished - Oct 1 2016
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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