期刊
CHEMISTRY OF MATERIALS
卷 34, 期 17, 页码 7635-7649出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.2c00854
关键词
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资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science and ICT [2021M3D1A2043437]
- MOTIE (Ministry of Trade, Industry Energy) [20011970, 20019502]
- KSRC (Korea Semiconductor Research Consortium)
- Korea Evaluation Institute of Industrial Technology (KEIT) [20011970, 20019502] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
- National Research Foundation of Korea [2021M3D1A2043437] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
In this study, the authors investigated the ALD reaction mechanisms using Monte Carlo simulations based on a simple steric hindrance model. The physical surface reactions of the precursors were modeled using MC simulations. The proposed MC simulation models yielded highly consistent results with experimental data and theoretical results obtained from density functional theory calculations.
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.
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