Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices

Rafael Gómez-Bombarelli; Jorge Aguilera-Iparraguirre; Timothy D. Hirzel; Dong-Gwang Ha; Markus Einzinger; Tony Wu; Marc A. Baldo; Alán Aspuru-Guzik

doi:10.1117/12.2236966

23 September 2016 Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices

Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Dong-Gwang Ha, Markus Einzinger, Tony Wu, Marc A. Baldo, Alán Aspuru-Guzik

Author Affiliations +

Proceedings Volume 9941, Organic Light Emitting Materials and Devices XX; 99410A (2016) https://doi.org/10.1117/12.2236966
Event: SPIE Organic Photonics + Electronics, 2016, San Diego, California, United States

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%.

Citation Download Citation

Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Dong-Gwang Ha, Markus Einzinger, Tony Wu, Marc A. Baldo, and Alán Aspuru-Guzik "Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices", Proc. SPIE 9941, Organic Light Emitting Materials and Devices XX, 99410A (23 September 2016); https://doi.org/10.1117/12.2236966

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available