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Ab initio study of Ge Adsorption on H-terminated Si(001) Surfaces

Published online by Cambridge University Press:  17 March 2011

Takahisa Ohno ,
Jun Nara  and
Takahide Ezaki
Takahisa Ohno
Affiliation:
National Research Institute for Metals, 1-2-1 Sengen, Tsukuba-shi, Ibaraki 305-0047, JAPAN Science University of Tokyo, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JAPAN
Jun Nara
Affiliation:
National Research Institute for Metals, 1-2-1 Sengen, Tsukuba-shi, Ibaraki 305-0047, JAPAN
Takahide Ezaki
Affiliation:
Science University of Tokyo, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JAPAN
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Abstract

The Ge adsorption and diffusion processes on the monohydride terminated Si(001) surface are investigated by using first-principles total-energy calculations and kinetic Monte Carlo simulations. We find that the adsorbed Ge atoms tend to exchange sites with substrate Si dimer atoms. The site exchange plays an important role, which provides the most stable geometry and the easiest diffusion pathway. The Ge adatom migrates in the subsurface region instead of on the surface. The temporal variation in the adsorption geometry during diffusion is found. The Si atoms can become the surface diffusion species instead of the Ge atoms, as a result of the site exchange.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 648: Symposium P – Growth, Evolution & Properties of Surfaces, Thin Films, and Self Organized Structure , 2000 , P11.3
Copyright
Copyright © Materials Research Society 2001

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