First-principles calculations were made of the formation energy of single-height steps on the H-terminated (100) surface, and the adsorption and diffusion behaviour of adatoms on the stepped surfaces was predicted. It was found that the formation energy of the SA step was lower than that of the SB step. This led to relatively straight SA steps and relatively rough SB steps. The SA step acted as a poor sink for adatoms, whereas the SB step acted as a strong sink. In the initial stages of homo-epitaxial growth of the H-terminated (100) surface, 1-dimensional islands could be formed; as on the bare (100) surface.

Theory of Adsorption and Diffusion of Si Adatoms on H/Si(100) Stepped Surface J.Nara, T.Sasaki, T.Ohno: Journal of Crystal Growth, 1999, 201-202, 77-80