機械学習原子間ポテンシャルによるSi単結晶中の大規模ボイド欠陥安定性の理論的解析

抄録

Aggregates of Si vacancies (void defects) formed in the process of Si single crystal growth by the Czichralski (CZ) method are known to cause quality deterioration of Si wafers. Although first-principles calculations are widely used as an atomic-scale simulation method, there are limitations to first-principles calculations of large-scale defects in terms of computational cost. In this study, we analyzed the energetic stability of large-scale void defects (maximum number of Si vacancies: 969) in Si single crystals using a machine-learning interatomic potential. Our calculation results revealed a strong correlation between the energetic stability and the number of dangling bonds in the large-scale void defects.