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Accelerated discovery of OLED materials through atomic-scale simulation
Author(s): Mathew D. Halls; David J. Giesen; Thomas F. Hughes; Alexander Goldberg; Yixiang Cao; H. Shaun Kwak; Thomas J. Mustard; Jacob Gavartin
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Paper Abstract

Organic light-emitting diode (OLED) devices are under widespread investigation to displace or complement inorganic optoelectronic devices for solid-state lighting and active displays. The materials in these devices are selected or designed according to their intrinsic and extrinsic electronic properties with concern for efficient charge injection and transport, and desired stability and light emission characteristics. The chemical design space for OLED materials is enormous and there is need for the development of computational approaches to help identify the most promising solutions for experimental development. In this work we will present examples of simulation approaches available to efficiently screen libraries of potential OLED materials; including first-principles prediction of key intrinsic properties, and classical simulation of amorphous morphology and stability. Also, an alternative to exhaustive computational screening is introduced based on a biomimetic evolutionary framework; evolving the molecular structure in the calculated OLED property design space.

Paper Details

Date Published: 23 September 2016
PDF: 7 pages
Proc. SPIE 9941, Organic Light Emitting Materials and Devices XX, 99411C (23 September 2016); doi: 10.1117/12.2237940
Show Author Affiliations
Mathew D. Halls, Schrödinger, Inc. (United States)
David J. Giesen, Schrödinger, Inc (United States)
Thomas F. Hughes, Schrödinger, Inc. (United States)
Alexander Goldberg, Schrödinger, Inc. (United States)
Yixiang Cao, Schrödinger, Inc. (United States)
H. Shaun Kwak, Schrödinger, Inc. (United States)
Thomas J. Mustard, Schrödinger, Inc. (United States)
Jacob Gavartin, Schrödinger, Inc. (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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Accelerated discovery of OLED materials through atomic-scale simulation



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