Multiscale computational fluid dynamics modeling of thermal atomic layer deposition with application to chamber design

[Display omitted] •Computational fluid dynamics modeling of ALD gas phase.•Multiscale CFD modeling of entire ALD chamber.•Numerical analysis of multiscale CFD model.•Chamber geometry optimization for spatial thin film uniformity. This work develops a first-principles-based three-dimensional, multisc...

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Vydané v:	Chemical engineering research & design Ročník 147; s. 529 - 544
Hlavní autori:	Zhang, Yichi, Ding, Yangyao, Christofides, Panagiotis D.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Rugby Elsevier B.V 01.07.2019 Elsevier Science Ltd
Predmet:	ALD cycle time optimization Algorithms Atomic interactions Atomic layer deposition Atomic layer epitaxy Atomic structure Chemical reactions Computational fluid dynamics Computational fluid dynamics modeling Computer simulation Cycle time Density functional theory Film growth First principles Fluid dynamics Geometry Geometry optimization Kinetic Monte Carlo modeling Mathematical models Message passing Microscopic modeling Monte Carlo simulation Nonuniformity Nuclear reactors Organic chemistry Parallel processing Phase transitions Silicon dioxide Thin films Three dimensional models Geometry optimization Computational fluid dynamics modeling Microscopic modeling Kinetic Monte Carlo modeling Atomic layer deposition ALD cycle time optimization
ISSN:	0263-8762, 1744-3563
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Shrnutí:	[Display omitted] •Computational fluid dynamics modeling of ALD gas phase.•Multiscale CFD modeling of entire ALD chamber.•Numerical analysis of multiscale CFD model.•Chamber geometry optimization for spatial thin film uniformity. This work develops a first-principles-based three-dimensional, multiscale computational fluid dynamics (CFD) model, together with reactor geometry optimizations, of SiO2 thin-film thermal atomic layer deposition (ALD) using bis(tertiary-butylamino)silane (BTBAS) and ozone as precursors. Specifically, an accurate macroscopic CFD model of the ALD reactor chamber gas-phase development is integrated with a detailed microscopic kinetic Monte Carlo (kMC) model that was developed in Ding et al. (2019), accounting for the microscopic lattice structure, atomic interactions and detailed surface chemical reactions. The multiscale information exchange and the transient simulation of the microscopic distributed kMC algorithms and the macroscopic CFD model are achieved through a parallel processing message passing interface (MPI) structure. Additionally, density functional theory (DFT)-based calculations are adopted to compute the key thermodynamic and kinetic parameters for the microscopic thin-film growth process. Recognizing the transient non-uniformity and the possibility to reduce the current ALD cycle time, the optimal configuration of reactor geometry is designed and evaluated including a showerhead panel adjustment and geometry modifications on reactor inlet and upstream. It is demonstrated that with suitable reactor chamber design the required BTBAS ALD half-cycle time can be reduced by 39.6%.
Bibliografia:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14
ISSN:	0263-8762 1744-3563
DOI:	10.1016/j.cherd.2019.05.049