Abstract
First-principles calculations on the formation energy of single height steps on the hydrogen terminated Si(1 0 0) surface and the adsorption and diffusion of Si adatoms on the stepped surfaces are reported. It is found that the formation energy of the S A step is lower than that of the S B step, leading to a relatively straight S A step and a relatively rough S B step. The S A step acts as a poor sink for Si adatoms whereas the S B step acts as a strong sink. In the initial stage of the homoepitaxial growth of the hydrogen terminated Si(1 0 0) surface, one-dimensional islands may be formed similarly to on the bare Si(1 0 0) surface.
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