Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
| Autor: | Sunghan Kim, Wenliang Huang, Seongik Hong, Tony C. Wu, Timothy D. Hirzel, Dougal Maclaurin, David Duvenaud, Rafael Gómez-Bombarelli, Marc A. Baldo, Dong-Gwang Ha, Alán Aspuru-Guzik, Hyun Sik Chae, Markus Einzinger, Hiroshi Miyazaki, Numata Masaki, Ryan P. Adams, Ho-Suk Kang, Soon Ok Jeon, Jorge Aguilera-Iparraguirre, Georgios Markopoulos, Martin A. Blood-Forsythe |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Virtual screening
Materials science Mechanical Engineering Nanotechnology 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Fluorescence 0104 chemical sciences Mechanics of Materials OLED Molecule General Materials Science 0210 nano-technology Throughput (business) |
| Zdroj: | Nature materials. 15(10) |
| ISSN: | 1476-4660 |
| Popis: | 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%. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink