Role of Hydrogen in C and Si (001) Homoepitaxy

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Abstract
We present ab initio studies of adsorption of half a monolayer of carbon atoms on a C(001)-(2 × 1): H surface and of silicon atoms on a Si(001)-(2 × 1):H surface. We find that the hydrogen atoms migrate spontaneously on C(001), while they remain stuck at their initial configuration on Si(001). These results are consistent with the experimental facts on hydrogen mediated epitaxies of diamond and silicon: The presence of hydrogen is helpful to diamond epitaxy and intrusive to silicon epitaxy. We propose that atomic hydrogen acts as a surfactant on C(001) homoepitaxy.