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Search for Adsorption Coordination of SiH4 or Al(CH3)3 on Si (001) Surface Using Genetic Algorithm and Density Functional theory  

Kim, Hyun-Kyu (School of Energy Materials and Chemical Engineering, Korea University of Technology and Education)
Kim, Jason (Department of Convergence IT Engineering, Pohang University of Science and Technology)
Kim, Yeong-Cheol (School of Energy Materials and Chemical Engineering, Korea University of Technology and Education)
Publication Information
Journal of the Semiconductor & Display Technology / v.20, no.4, 2021 , pp. 16-22 More about this Journal
Abstract
We search for an appropriate initial adsorption coordination of precursor on surface by using genetic algorithm (GA) and density functional theory. SiH4 and Al(CH3)3 as precursor, and OH-terminated Si (001) as surface are used for this study. Selection, crossover, and mutation as hyperparameters of GA are applied to search for the adsorption coordination of the precursors on the surface as a function of generation. Bond distances between precursors and the surface are used to explain the adsorption behavior of the precursors.
Keywords
Adsorption; Atomic Layer Deposition; Genetic Algorithm; Density Functional Theory;
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