Atomic and Electronic Scale Simulation on Low Index Face Growth of Nano CVD Diamond Films

Abstract

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 timet, substrate temperatureTs, and atomic hydrogen concentration [H] on the film deposition rate, surface roughness, andHembedded 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.