To better understand the growth mechanism of diamond films via low-temperature chemical vapor depos-ition in a C-H-F atmosphere,this paper employed density functional theory based on first principle.It calculated the ad-sorption energy,reaction heat,and reaction energy barrier of H and F atoms undergoing extraction reactions on the hy-drogen-terminated diamond surface.Additionally,the analysis included the adsorption of CF3,CF2,and CF growth groups on the active site substrate.The results show that compared with H atoms,F atoms are more likely to extract H from the surface of hydrogen terminated diamond and desorb it in the form of HF.This process is advantageous for gen-erating more active sites at low temperatures in a C-H-F atmosphere.Both the structure and the absolute value of the ad-sorption energy of CF3,CF2,and CF groups are more favorable for the generation of the diamond phase after adsorption.Increasing the concentration of CF3,CF2,and CF growth groups appropriately can facilitate the growth of diamond phase at a higher rate.
关键词
CVD金刚石薄膜/氟/沉积机制/第一性原理/吸附/表面化学反应
Key words
CVD diamond film/fluorine/deposition mechanism/first-principles/adsorption/surface chemical reaction
维普
万方数据