dorsal/arxiv
View SchemaSelf-diffusion on Si(001) mono-hydride surfaces revisited: The role of adatom clustering
| Authors | Gefei Qian, Xuan Luo, S. B. Zhang, Yia-Chung Chang, Dehuan Huang, Shang-Fen Ren |
|---|---|
| Categories | |
| ArXiv ID | physics/0612047 |
| URL | https://arxiv.org/abs/physics/0612047 |
Abstract
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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"date_created": "2026-03-02T18:01:14.401000Z",
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"abstract": "First-principles total-energy calculations of the H/Si(001)-2x1 surfaces\nreveals a dual diffusion process for the Si adatoms: single along the dimer row\nwhile pairing up across the row. The calculated diffusion barrier along the\ndimer row is 1.1 eV, which is, however, too small to account for the\nhydrogen-induced growth disruption seen by experiments. Instead, we find that\nthe adatom diffusion, in the presence of H, leads to the formation of immobile\nfourfold-ring Si tetramers which are difficult to break. This could explain the\nadverse effects of H on Si homoepitaxy.",
"arxiv_id": "physics/0612047",
"authors": [
"Gefei Qian",
"Xuan Luo",
"S. B. Zhang",
"Yia-Chung Chang",
"Dehuan Huang",
"Shang-Fen Ren"
],
"categories": [
"physics.comp-ph"
],
"title": "Self-diffusion on Si(001) mono-hydride surfaces revisited: The role of adatom clustering",
"url": "https://arxiv.org/abs/physics/0612047"
},
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