Theoretical study of the molecular processes occurring during the growth of Silicon on Si(100) and SixGe1-x/Si(100)

This thesis summarizes some of the work done in an attempt to elucidate the mechanisms of several surface processes. The focus of this work was on the processes occurring on the surface of pure, strained silicon(100)-2??1 as well as silicon-germanium during the growth of silicon by gas-source molecular beam epitaxy (GSMBE). First-principles calculations were mainly used in this work. The surface processes of interest include the initial decomposition process of the silyl species arising from silane and disilane and the surface diffusion process of the decomposition. An attempt was made to address several puzzles pertaining to the growth of silicon by GSMBE using silane and disilane as precursors. Our results on the energetics of various species are consistent with those that had been reported in the literature, and we added on to the understanding of this topic by providing justification using kinetics. We had also trace out the path by which these species take on the surfaces of the above mentioned substrate.

Author dc:creator

• LIM CHIANG HUAY, FREDA

• surface, silicon, growth, theoretical, molecular, calculations