First stages of silicon oxidation with the activation relaxation technique

Patrick Ganster; Laurent Karim Beland; Normand Mousseau

First stages of silicon oxidation with the activation relaxation technique

Patrick Ganster ^{1, 2, *} Laurent Karim Beland ³ Normand Mousseau ³

* Corresponding author

1 MPI-ENSMSE - Département Mécanique physique et interfaces

2 LCG-ENSMSE - UMR 5146 - Laboratoire Claude Goux

3 RQMP - Regroupement Québécois sur les Matériaux de Pointe

Abstract : Using the ART NOUVEAU method, we study the initial stages of silicon oxide formation. After validating the method's parameters with the characterization of point defects diffusion mechanisms in pure Stillinger-Weber silicon, which allows us to recover some known results and to detail vacancy and self-interstitial diffusion paths, the method is applied onto a system composed of an oxygen layer deposited on a silicon substrate. We observe the oxygen atoms as they move rapidly into the substrate. From these ART NOUVEAU simulations, we extract the energy barriers of elementary mechanisms involving oxygen atoms and leading to the formation of an amorphouslike silicon oxide. We show that the kinetics of formation can be understood in terms of the energy barriers between various coordination environments.

Keywords : MOLECULAR-DYNAMICS SIMULATION POINT-DEFECTS SURFACE INTERFACE SYSTEMS SI INTERSTITIALS DIFFUSION SI(001) OXYGEN

Document type :

Journal articles

Domain :

Chemical Sciences / Material chemistry

Complete list of metadatas

https://hal-emse.ccsd.cnrs.fr/emse-00828905
Contributor : Anna Fraczkiewicz <>
Submitted on : Friday, May 31, 2013 - 5:13:48 PM
Last modification on : Wednesday, April 17, 2019 - 12:15:34 PM

First stages of silicon oxidation with the activation relaxation technique

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First stages of silicon oxidation with the activation relaxation technique

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