The Structure of the SiO2/Si(100) Interface from a Restraint-free Search using Computer Simulations

The structure of the interface between SiO2 and Si(100) is investigated using the replica-exchange method driven by classical molecular dynamics simulations based on ab initio-derived interatomic potentials. Abrupt interfaces are shown to be unstable, whereas a sub-stoichiometric oxide forms at the transition between the two materials that exhibits Si atoms in all three intermediate oxidation states, in agreement with experiment. A number of physical characteristics are found to be consistent with experimental data, including the distribution of Si atoms with different oxidation states, the increase in atom density at the interface and the stability of a pseudo-cristobalite configuration for the surface layer.

By: Dominik Fischer, Alessandro Curioni, Salomon Billeter, and Wanda Andreoni

Published in: RZ3617 in 2005


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