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Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices
Author(s): Rafael Gomez-Bombarelli; Jorge Aguilera-Iparraguirre; Timothy D. Hirzel; Dong-Gwang Ha; Markus Einzinger; Tony Wu; Marc A. Baldo; Alán Aspuru-Guzik
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Paper Abstract

Discovering new OLED emitters requires many experiments to synthesize candidates and test performance in devices. Large scale computer simulation can greatly speed this search process but the problem remains challenging enough that brute force application of massive computing power is not enough to successfully identify novel structures. We report a successful High Throughput Virtual Screening study that leveraged a range of methods to optimize the search process. The generation of candidate structures was constrained to contain combinatorial explosion. Simulations were tuned to the specific problem and calibrated with experimental results. Experimentalists and theorists actively collaborated such that experimental feedback was regularly utilized to update and shape the computational search. Supervised machine learning methods prioritized candidate structures prior to quantum chemistry simulation to prevent wasting compute on likely poor performers. With this combination of techniques, each multiplying the strength of the search, this effort managed to navigate an area of molecular space and identify hundreds of promising OLED candidate structures. An experimentally validated selection of this set shows emitters with external quantum efficiencies as high as 22%.

Paper Details

Date Published: 23 September 2016
PDF: 8 pages
Proc. SPIE 9941, Organic Light Emitting Materials and Devices XX, 99410A (23 September 2016); doi: 10.1117/12.2236966
Show Author Affiliations
Rafael Gomez-Bombarelli, Harvard Univ. (United States)
Jorge Aguilera-Iparraguirre, Harvard Univ. (United States)
Timothy D. Hirzel, Harvard Univ. (United States)
Dong-Gwang Ha, Massachusetts Institute of Technology (United States)
Markus Einzinger, Massachusetts Institute of Technology (United States)
Tony Wu, Massachusetts Institute of Technology (United States)
Marc A. Baldo, Massachusetts Institute of Technology (United States)
Alán Aspuru-Guzik, Harvard Univ. (United States)

Published in SPIE Proceedings Vol. 9941:
Organic Light Emitting Materials and Devices XX
Franky So; Chihaya Adachi; Jang-Joo Kim, Editor(s)

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