A122 シリコン表面反応の分子動力学シミュレーション

抄録

The dissociative chemisorption of SiH_4 on Si surface plays important roles for the epitaxial thin film growth. To investigate the dynamics of the dissociative chemisorption for this gas-surface system, we use molecular dynamics simulation. As the first step of the simulation, the activation energies are calculated from the lowest energy path and compared with DFT results to confirm the validity of the potential model. Then we analyze the relationship between the reaction probabilities and the effect of the internal energy. It is confirmed that the reaction probability of SiH_4 on Si (100)2×1 surface increases along with the incident translational energy. In addition, the excitation of stretching vibration mode enhances reaction probability efficiently.