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.

Dynamics of the adsorption of a SiCl2 molecule on a cluster of silicon atoms taken as a proxy for the Si(100) surface. The gray spheres represent silicon atoms and the green spheres represent chlorine atoms.

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