Atomic and electronic scale simulation on low index face growth of nano CVD diamond films
The growth of nano CVD diamond films on low index faces such as (111) face and (100) face under different proposed surface chemical reaction model was simulated by using Kinetic Monte Carlo (KMC) method from atomic scale. The results, for example the influence of deposition time t, substrate temperature Ts, and atomic hydrogen concentration H on the film deposition rate, surface roughness, and H embedded in the film under different processing conditions, were systematically analyzed and compared. And the adsorption of various species on 111-oriented diamond cluster was preliminarily computed from electronic scale by Local Density Approximation (LDA) method to assist understanding the surface adsorption mechanism. It is indicated that the film morphology and quality obtained from atomic scale KMC simulation varies according to the chemical reaction models. And our initial electronic scale computation on 111-oriented diamond cluster showed that single-carbon species can be adsorbed on the activated site more easily than double-carbon species and the former will result in a more stable state than the latter. In order to reveal the nano CVD diamond film growth mechanism, more work about various species adsorption on many different morphological CVD diamond surfaces is needed.
CVD diamond Nano films KMC simulation LDA computation Growth mechanism Atomic scale Electronic scale
Xizhong An Guoquan Liu Chao Li
School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China School of Materials Science and Engineering, University of Science and Technology Beijing,Beijing 10
国际会议
11th IUMRS International Conference in Asia(第十一届国际材联亚洲材料大会 IUMRS-ICA 2010)
青岛
英文
1-10
2010-09-25（万方平台首次上网日期，不代表论文的发表时间）