Journal
SURFACE SCIENCE
Volume 530, Issue 3, Pages 155-160Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0039-6028(03)00395-9
Keywords
epitaxy; surface diffusion; silicon; hydrogen atom; adatom; ab initio quantum chemical methods and calculations
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Using a first-principles method, we investigate the adsorption and diffusion of a Si adatom on the H-terminated Si(I 11) substrate, which would be useful in understanding the initial stages of Si homoepitaxy using a H surfactant. The adatom substitutes H atom(s) to form a monohydride structure or a dihydride structure. In forming the monohydride structure, the energy barrier for H substitution is absent. The adatom migrates on the surface with alternating its chemical state between monohydride and dihydride. These behaviors of the adatom are quit 6 similar to those on the H/Si(001)2 x 1 surface, despite the significant difference in the substrate structure between both orientations. The resulting diffusion barrier is 1.30 eV, which is also comparable to that on the H/Si(001)2 x 1 surface. (C) 2003 Elsevier Science B.V. All rights reserved.
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