From Event: SPIE Organic Photonics + Electronics, 2016
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.
H. Shaun Kwak, David J. Giesen, Thomas F. Hughes, Alexander Goldberg, Yixiang Cao, Jacob Gavartin, Steve Dixon, and Mathew D. Halls, "In silico evaluation of highly efficient organic light-emitting materials," Proc. SPIE 9941, Organic Light Emitting Materials and Devices XX, 994119 (Presented at SPIE Organic Photonics + Electronics: August 30, 2016; Published: 23 September 2016); https://doi.org/10.1117/12.2237951.
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