57-1: Accelerating Next-Generation Display Materials Development with a Smart Digital Chemistry Platform
Paul Winget
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorShaun Kwak
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorHadi Abroshan
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorPavel A. Dub
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorDave Giesen
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorThomas J. Mustard
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorYixiang Cao
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorChristopher T. Brown
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorMathew D. Halls
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorPaul Winget
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorShaun Kwak
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorHadi Abroshan
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorPavel A. Dub
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorDave Giesen
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorThomas J. Mustard
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorYixiang Cao
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorChristopher T. Brown
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorMathew D. Halls
Schrödinger Inc., New York, NY, United States, 10036
Search for more papers by this authorAbstract
This work discusses how some of Schrödinger's latest innovations in digital chemical simulation accelerate materials discovery in displays. We will describe simulation tools to explore OLED materials degradation, film morphology from evaporative and solution molecular deposition, spectral predictions for light-emitting processes, and excited state energy transfer.
References
- 1Abroshan H, Winget P, Kwak HS, Brown CT, Halls MD. Organic radical emitters: nature of doublet excitons in emissive layers. Physical Chemistry Chemical Physics. 2022; 24(27): 16891-9.
- 2Kwak HS, An Y, Giesen DJ, Hughes TF, Brown CT, Leswing K, Abroshan H, Halls MD. Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations. Frontiers in Chemistry. 2022 Jan 17; 9:800370.
- 3Abroshan H, Chandrasekaran A, Winget P, An Y, Kwak S, Brown CT, Morisato T, Halls MD. 66, 3: Active Learning for the Design of Novel OLED Materials. In SID Symposium Digest of Technical Papers 2022 Jun (Vol. 53, No. 1, pp. 885-888).
10.1002/sdtp.15635 Google Scholar
- 4Abroshan H, Winget P, Kwak HS, An Y, Brown CT, Halls MD. Machine Learning for the Design of Novel OLED Materials. In Machine Learning in Materials Informatics: Methods and Applications 2022 (pp. 33-49). American Chemical Society.
10.1021/bk-2022-1416.ch002 Google Scholar
- 5Abroshan H, Kwak HS, An Y, Brown CT, Chandrasekaran A, Winget P, Halls MD. Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics. Frontiers in Chemistry. 2022; 9: 800371.
- 6Sasabe, H.; Chikayasu, Y.; Ohisa, S.; Arai, H.; Ohsawa, T.; Komatsu, R.; Watanabe, Y.; Yokoyama, D.; Kido, J. Molecular Orientations of Delayed Fluorescent Emitters in a Series of Carbazole-Based Host Materials. Front. Chem. 2020, 8, 427.
- 7Abroshan H, Zhang Y, Zhang X, Fuentes-Hernandez C, Barlow S, Coropceanu V, Marder SR, Kippelen B, Brédas JL. Thermally activated delayed fluorescence sensitization for highly efficient blue, fluorescent emitters. Advanced Functional Materials. 2020 Dec; 30(52): 2005898.
- 8Abroshan H, Cho E, Coropceanu V, Brédas JL. Suppression of concentration quenching in ortho-substituted thermally activated delayed fluorescence emitters. Advanced Theory and Simulations. 2020 Feb; 3(2): 1900185.
- 9Abroshan H, Coropceanu V, Brédas JL. Hyperfluorescence-based emission in purely organic materials: Suppression of energy-loss mechanisms via alignment of triplet excited states. ACS Materials Letters. 2020 Oct 1; 2(11): 1412-8.
- 10So F, Kondakov D. Degradation mechanisms in small molecule and polymer organic light-emitting diodes. Advanced Materials. 2010 Sep 8; 22(34): 3762-77.
- 11Zhang Y, Lee J, Forrest SR. Tenfold increase in the lifetime of blue phosphorescent organic light-emitting diodes. Nature communications. 2014 Sep 25; 5(1): 1-7
- 12Scholz S, Kondakov D, Lussem B, Leo K. Degradation mechanisms and reactions in organic light-emitting devices. Chemical reviews. 2015 Aug 26; 115(16): 8449-503.
- 13Kondakov DY, Brown CT, Pawlik TD, Jarikov VV. Chemical reactivity of aromatic hydrocarbons and operational degradation of organic light-emitting diodes. Journal of Applied Physics. 2010 Jan 15; 107(2): 024507.
- 14Tsuji H, Mitsui C, Nakamura E. The hydrogen/deuterium isotope effect of the host material on the lifetime of organic light-emitting diodes. Chemical Communications. 2014; 50(94): 14870-2.
- 15 LiveDesign (2022). New York, NY: Schrodinger, LLC.