Studying the Effects of Nitrogen and Hafnium Incorporation into the SiO2/Si(100) Interface with Replica-exchange Molecular Dynamics and Density-functional-theory Calculations

By combining large-scale classical molecular dynamics simulations, the replica exchange method and ab initio calculations, we have studied how the incorporation of nitrogen and hafnium affects the physical and chemical properties of the silicon/silicon dioxide interface. This paper focuses on the determination of the structure of the SiO2/Si(100) interface and on the changes induced on its microscopic characteristics by nitrogen introduced at different concentrations (in the range from 1% to 14%). Characteristic Si- and O-centered defects are observed and in particular N-centered defects -- also unforeseen ones. Additional defects emerging after hydrogenation are also considered. The effects of silicon replacement with hafnium atoms at various levels in the interface region are also studied, both in the stoichiometric and substoichiometric oxide

By: W. Andreoni, A. Curioni, D. Fischer, S. Billeter, and C.A. Pignedoli

Published in: RZ3618 in 2005


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