Si-H系分子動力学ポテンシャルの開発とCVD反応過程への応用

抄録

In order to investigate the reaction probability of silane dissociative adsorption, we developed a new Si-H potential which reproduces the energy and vibration wave number of silicon clusters as well as the activation energy of silane dissociative adsorption. By using molecular dynamics with our potential, the dependence of the reaction probability on the molecular and substrate temperatures was investigated and was compared with the translationally activated process.
Reaction probability increases almost linearly with increased translation energy. The dependence on vibration energy can be approximated by the quadratic curve, that is, the gradient increases with the increase in energy. The effect of the rotational energy is small. The dependence on the substrate temperature qualitatively agreed with the experiment, however, our calculations showed linearity for the dependence on the translation energy, while the experiment showed an exponential function. This is attributed to the dependence on impact angle and differences in the potential surface shape.