Self-diffusion on Si(001) mono-hydride surfaces revisited: The role of adatom clustering

Details Self-diffusion on Si(001) mono-hydride surfaces revisited: The role of adatom clustering Self-diffusion on Si(001) mono-hydride surfaces revisited: The role of adatom clustering

2006-12-05

arxiv.org/abs/physics/0612047v1

Physics

Computational Physics

4 pages 4 figures

Scientific paper

First-principles total-energy calculations of the H/Si(001)-2x1 surfaces reveals a dual diffusion process for the Si adatoms: single along the dimer row while pairing up across the row. The calculated diffusion barrier along the dimer row is 1.1 eV, which is, however, too small to account for the hydrogen-induced growth disruption seen by experiments. Instead, we find that the adatom diffusion, in the presence of H, leads to the formation of immobile fourfold-ring Si tetramers which are difficult to break. This could explain the adverse effects of H on Si homoepitaxy.

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