【摘要】 基于第一性原理的密度泛函理论对C-H-F氛围下低温CVD金刚石薄膜的生长过程进行仿真分析，计算H、F原子在氢终止金刚石表面发生萃取反应的吸附能、反应热与反应能垒，并分析CF₃、CF₂、CF 3种生长基团在带有活性位点基底上的吸附。结果表明：与H原子相比，F原子更容易在氢终止金刚石表面萃出H，并以HF形式脱附，且在C-H-F氛围下有利于在低温时产生更多的活性位点；CF₃、CF₂、CF基团在吸附后的结构和吸附能绝对值都更有利于金刚石相的生成，适当提高CF₃、CF₂、CF基团的浓度有助于实现金刚石相的更高速率生长。更多还原

【Abstract】 To better understand the growth mechanism of diamond films via low-temperature chemical vapor deposition in a C-H-F atmosphere,this paper employed density functional theory based on first principle.It calculated the adsorption energy,reaction heat,and reaction energy barrier of H and F atoms undergoing extraction reactions on the hydrogen-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 generating more active sites at low temperatures in a C-H-F atmosphere.Both the structure and the absolute value of the adsorption 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.更多还原