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Dissociation of SiH₄ on Si(001) Surface

A key process in the semiconductor manufacturing is the reactive adsorption of molecules such as silane (SiH4) and dichlorosilane (SiCl2H2) on the surfaces of silicon wafers. This case study demonstrates the calculation of the geometry of a silane molecule on a reconstructed Si(001) surface.

Dissociation of SiH₄ on Si(001) Surface

The relaxed structure is shown in the right panel of the figure.

The buckling of the Si-surface dimer disappears, when bonds with an –SiH3 group and an –H atom are formed.

The buckling of the neighboring dimer remains unchanged.