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Proceedings Paper

In silico evaluation of highly efficient organic light-emitting materials
Author(s): H. Shaun Kwak; David J. Giesen; Thomas F. Hughes; Alexander Goldberg; Yixiang Cao; Jacob Gavartin; Steve Dixon; Mathew D. Halls
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Paper Abstract

Design and development of highly efficient organic and organometallic dopants is one of the central challenges in the organic light-emitting diodes (OLEDs) technology. Recent advances in the computational materials science have made it possible to apply computer-aided evaluation and screening framework directly to the design space of organic lightemitting diodes (OLEDs). In this work, we will showcase two major components of the latest in silico framework for development of organometallic phosphorescent dopants – (1) rapid screening of dopants by machine-learned quantum mechanical models and (2) phosphorescence lifetime predictions with spin-orbit coupled calculations (SOC-TDDFT). The combined work of virtual screening and evaluation would significantly widen the design space for highly efficient phosphorescent dopants with unbiased measures to evaluate performance of the materials from first principles.

Paper Details

Date Published: 23 September 2016
PDF: 9 pages
Proc. SPIE 9941, Organic Light Emitting Materials and Devices XX, 994119 (23 September 2016); doi: 10.1117/12.2237951
Show Author Affiliations
H. Shaun Kwak, 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)
Jacob Gavartin, Schrödinger, Inc. (United States)
Steve Dixon, Schrödinger, Inc. (United States)
Mathew D. Halls, 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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