Computational Modeling of Physical Surface Reactions of Precursors in Atomic Layer Deposition by Monte Carlo Simulations on a Home Desktop Computer

• Published in: Chemistry of materials 2022-09, Vol.34 (17), p.7635-7649
• Main Authors: Gu, Bonwook, Le Trinh, Ngoc, Nguyen, Chi Thang, Yasmeen, Sumaira, Gaiji, Houda, Kang, Youngho, Lee, Han-Bo-Ram
• Format: Article
• Language: English
• ISSN: 0897-4756; 1520-5002
• DOI: 10.1021/acs.chemmater.2c00854

The continuously increasing demand for miniaturized devices in the semiconductor industry has increased the need for ultrathin films. Atomic layer deposition (ALD) is the most favorable technique for this purpose and has attracted significant interest. Prior to experimentation, understanding the reaction mechanism of the precursor with the substrate surface is crucial. However, research on the growth mechanism of ALD is limited as compared with research on its process development. Currently, ALD reaction mechanisms are typically studied using computational methods, such as molecular dynamics. However, they are complex and focus predominantly on chemical reactions between molecules and surfaces. In this study, the ALD reaction mechanisms are investigated using Monte Carlo (MC) simulations based on a simple steric hindrance model. The physical surface reactions of the precursors are modeled using MC simulations. Therefore, the steric hindrance effect of precursor adsorption on surfaces is easily predicted using a home desktop computer without requiring significant computing resources. The proposed MC simulation models yield highly consistent results with experimental data and theoretical results obtained from density functional theory calculations. We believe that this simulation method can be a useful tool with a laptop-scale computer for researchers and students working on understanding surface reactions.