Abstract
We have studied theoretically the initial process of aluminum chemical vapor deposition using dimethylaluminum hydride as a source gas. In particular, the reaction mechanism of selective deposition on hydrogen terminated Si(111) surfaces is investigated based on quantum chemical calculations using density functional theory. In addition to an experimentally suggested reaction model that produces a methane molecule, we have found that (1) there is a path that produces a hydrogen molecule; and (2) rather high activation energies are needed for these reactions, the epitaxial growth of aluminum on the hydrogen terminated silicon surface.
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