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

查看全文 作　　者：WANG [1]JunJie;ZHANG [1]LiTong;ZENG [1]QingFeng;VIGNOLES L [2]Gerard;GUETTE [2]Alain

机构地区：[1]National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, Xi'an 710072, China;[2]Laboratory for Thermostructural Composites, UMR 5801, CNRS-CEA-Snecma-Universite Bordeaux I, F-33600 Pessac, France

出　　处：《Chinese Science Bulletin》索引2009年第54卷第9期,共8页

基　　金：Supported by Snecma Propulsion Solide (Contract FPR No. 0539298A);Natural Science Foundation of China (Grant No 50802076);Flying Star Program of Northwestern Polytechnical University of China 摘　　要：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 iso-lated 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. 关键词：第一性原理计算表面氧化碳化硅原子结合能吸附位 SIO2 局部极小二氧化硅

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

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