Understanding the performance differences between solution and vacuum deposited OLEDs: a computational approach

Sanderson, Stephen, Vamvounis, George, Mark, Alan, Burn, Paul, White, Ronald, and Philippa, Bronson (2022) Understanding the performance differences between solution and vacuum deposited OLEDs: a computational approach. The Journal of Chemical Physics, 156 (21). 214703.

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Solution-processing of organic light-emitting diode films has potential advantages in terms of cost and scalability over vacuum-deposition for large area applications. However, solution processed small molecule films can have lower overall device performance. Here, novel molecular dynamics techniques are developed to enable faster simulation of solvent evaporation that occurs during solution processing and give films of thicknesses relevant to real devices. All-atom molecular dynamics simulations are then used in combination with kinetic Monte Carlo transport modeling to examine how differences in morphology stemming from solution or vacuum film deposition affect charge transport and exciton dynamics in films consisting of light-emitting bis(2-phenylpyridine)(acetylacetonate)iridium(III) [Ir(ppy)2(acac)] guest molecules in a 4,4′-bis(N-carbazolyl)biphenyl host. While the structures of the films deposited from vacuum and solution were found to differ, critically, only minor variations in the transport properties were predicted by the simulations even if trapped solvent was present.

Item ID: 74369
Item Type: Article (Research - C1)
ISSN: 1089-7690
Copyright Information: © 2022 Author(s). This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 156, 214703 (2022); https://doi.org/10.1063/5.0091142 and may be found at https://aip.scitation.org/doi/abs/10.1063/5.0091142.
Funders: Australian Research Council (ARC)
Projects and Grants: ARC FL160100067, ARC DP180101421, ARC DP210102192
Date Deposited: 09 Jun 2022 01:58
FoR Codes: 40 ENGINEERING > 4016 Materials engineering > 401608 Organic semiconductors @ 100%
SEO Codes: 28 EXPANDING KNOWLEDGE > 2801 Expanding knowledge > 280110 Expanding knowledge in engineering @ 100%
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