First-principles investigation on initial stage of 2H-SiC(001) surface oxidation
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 OK 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.
WANG JunJie ZHANG LiTong ZENG QingFeng VIGNOLES L Gérard GUETTE Alain
National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical Universit Laboratory for Thermostructural Composites, UMR 5801, CNRS-CEA-Snecma-Universite Bordeaux I, F-33600
国际会议
武汉
英文
216-223
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）