Deposition and diffusion of a single Si adatom on H-terminated Si (1 0 0) surfaces

Abstract

The deposition behaviours of a silicon adatom on H-terminated Si (1 0 0) surfaces have been simulated by the empirical tight-binding (ETB) method. The adsorption energies of a single Si adatom on H-terminated Si (1 0 0) surfaces are specially mapped out in this paper, from which the favourite binding sites and possible diffusion pathways have been found. The energy barriers of the adatom diffusion are found to be higher than that on a clean surface, because the H atoms saturate the dangling bonds of the surface Si atoms. The variation of the diffusion anisotropy with the coverage transformation is also obtained.