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First-principles investigation on initial stage of 2H-SiC(001) surface oxidation

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Chinese Science Bulletin

Abstract

We present comprehensive first-principles calculations on the initial stages of SiC oxidation by atomic oxygen on the 2H-SiC(001) surface. In order to study the kinetics of oxygen incorporation at the 2H-SiC(001) surface, we investigated adsorption and diffusion of oxygen atoms and SiO2 nucleation. The adsorption sites, corresponding to the local minima of the potential energy surface (PES) for isolated adatoms, were identified through a comparative study of the adatom binding energy at different locations. We found that the Bridge (siloxane) site is preferred over other adsorption sites. There is no energy barrier at 0K for oxygen insertion into this site. The diffusion energy barriers that the adatom has to overcome when jumping between two adsorption sites were calculated. The premises of silica nucleation were investigated by calculating the modifications of the oxygen atom binding energy due to the interaction with neighboring adatoms.

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Authors and Affiliations

  1. National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, Xi’an, 710072, China

    JunJie Wang, LiTong Zhang & QingFeng Zeng

  2. Laboratory for Thermostructural Composites, UMR 5801, CNRS-CEA-Snecma-Université Bordeaux l, F-33600, Pessac, France

    Vignoles L. Gérard & Alain Guette

Authors
  1. JunJie Wang
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  2. LiTong Zhang
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  3. QingFeng Zeng
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  4. Vignoles L. Gérard
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  5. Alain Guette
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Correspondence to JunJie Wang.

Additional information

Supported by Snecma Propulsion Solide (Contract FPR No. 0539298A), Natural Science Foundation of China (Grant No 50802076) and Flying Star Program of Northwestern Polytechnical University of China

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Wang, J., Zhang, L., Zeng, Q. et al. First-principles investigation on initial stage of 2H-SiC(001) surface oxidation. Chin. Sci. Bull. 54, 1487–1494 (2009). https://doi.org/10.1007/s11434-009-0133-3

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  • DOI: https://doi.org/10.1007/s11434-009-0133-3

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