Title: Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition from SiH4
Authors: Yang, Lijun ×
Pourtois, Geoffrey
Caymax, Mathy
Ceulemans, Arnout
Heyns, Marc #
Issue Date: Apr-2009
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review B, Condensed Matter and Materials Physics vol:79 issue:16 pages:-
Article number: 165312
Abstract: A parameter set describing the Ge-H bonds in the framework of the many-body interatomic potential proposed by Tersoff and Murty has been derived using first-principles calculations. The potential was fitted to reproduce structural, energetic, and vibration properties of gas phase germanium hydrides and radicals. It demonstrates a good transferability for the description of hydrogen terminated germanium surfaces. The potential has been used to simulate the epitaxial growth of a Si layer on a Ge(100) surface using SiH4 precursor molecules. The obtained results faithfully reproduce the impact of chemisorbed hydrogen on the mechanism of Ge diffusion in the grown Si layer.
ISSN: 2469-9950
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Department of Materials Engineering - miscellaneous
× corresponding author
# (joint) last author

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