Overview
ABSTRACT
Since the early 2000s, the modeling of atomic layer deposition (ALD) processes has evolved using a multiscale approach, keeping pace with the expansion of this technology from microelectronics into fields such as catalysis, energy, and healthcare. This chapter presents the main methods used, ranging from atomistic calculations (DFT, molecular dynamics, kinetic Monte Carlo) to simulations coupling flow and chemistry (CFD) for the optimization of reactors and processes. It also examines the growing contribution of AI at all scales and discusses the advances, limitations, and prospects for predictive ALD simulation.
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Read the articleAUTHORS
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Alain ESTÈVE : LAAS-CNRS, University of Toulouse, CNRS, Toulouse, France
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Brigitte CAUSSAT : LGC, University of Toulouse, Toulouse INP, CNRS, Toulouse, France
INTRODUCTION
Conceptually, atomic layer deposition (ALD) drastically reduces the complexity of chemical processes during fabrication compared to CVD/MOCVD by eliminating gas-phase reactions and favoring a (quasi) single, self-limiting reaction at the substrate surface. This apparent simplicity has made ALD an ideal playground for theoretical research. Since the early 2000s, the use of modeling has continued to expand, both in terms of the techniques employed and the applications targeted by ALD-based processes.
At small scales (of time and space), where intermolecular and molecule-surface chemical reactions occur, first-principles calculations have naturally become the standard, primarily through density functional theory (DFT). These are now complemented by reactive molecular dynamics simulations. These simulations provide essential insights into the chemistry of interactions (reaction pathways and activation barriers), the collective aspects of these mechanisms, layer growth rates, and so on.
At the mesoscale, kinetic Monte Carlo models have been proposed to study the formation of interfaces between heterogeneous materials in direct relation to the technological parameters of the deposition process (duration of ALD half-cycles, partial pressures)
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KEYWORDS
modeling | atomic layer deposition | nanomaterial
EDITIONS
Other editions of this article are available:
- Archived version Oct 2016 1 by Alain Estève, Mehdi Djafari Rouhani, Carole Rossi
Understanding ALD Through Modeling
Multiscale modeling
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