Mechanism of epitaxial growth of silicon crystal surfaces
We are conducting research for elucidating how the surface of silicon crystals grow inside CVD (Chemical Vapor Deposition) reactors. This process is already exploited in industry but the surface growth mechanism is not known. A high-temperature mixture of trichlorosilane (SiHCl3) and hydrogen (H2) is used as the gaseous source gas, and SiCl2 molecules form as reactions occur in the reactor. SiCl2 adsorption is believed to be one of the most important chemical events in the epitaxial growth mechanism of a Si(100) surface. In order to elucidate the chemical reaction mechanism leading to the surface epitaxial growth, other subsequent reactions that should occur (elimination of chlorine atoms from the surface, adsorption of other molecules, etc.) must be analyzed in detail. We conduct such analysis through computational chemistry approaches. The movie below depicts the chemical reaction dynamics of the intradimer molecular adsorption of a SiCl2 molecule on a Si dimer at the top layer of a Si(100) surface.
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- Nílson Kunioshi, Yoshiki Fujimura, Akio Fuwa, and Katsunori Yamaguchi, “Dynamics of reactions inhibiting epitaxial growth of Si(100) surfaces via interaction with hydrogen chloride”, Computational Materials Science 155, 28–35 (2018).
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- Nílson Kunioshi, Keisuke Anzai, and Akio Fuwa, “Estimation of rate coefficients for simulation of silicon epitaxial growth processes,” The 10th International Conference on Chemical Kinetics, Chicago, May 2017.
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- Kaito Noda, Nílson Kunioshi, and Akio Fuwa, “Pressure dependence of rate coefficients for formation and dissociation of pentachlorodisilane and related chemical activation reactions”, International Journal of Chemical Kinetics 49 (8), 584–595 (2017).
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- 藤村祥貴,国吉ニルソン,不破章雄,量子化学計算によるSi の塩化反応の反応機構の解析,日本化学会第97 春季年会,横浜,2017年3月.
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- 安西慶祐,国吉ニルソン,不破章雄,Si(100) 面と SiHCl3、SiCl2 の表面反応機構の解析,日本化学会第96春季年会,京都,2016年3月.
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- 牛島治宣,猪原一浩,国吉ニルソン,不破章雄,Siエピタキシャル成長における速度論的基礎研究,日本コンピュータ化学会2012年春季年会,東京,2012年5月.