Molecular dynamics calculation studies of interstitial-Si diffusion and arsenic ion implantation damage

Silicon self-interstitial atom diffusion and implantation induced damage we re studied by using molecular dynamics methods. The diffusion coefficient o f interstitial silicon was calculated using molecular dynamics method based on the Stillinger-Weber potential. A comparison was made between the calcu lation method based on the Einstein relationship and the method based on a hopping analysis. For interstitial silicon diffusion, atomic site exchanges to the lattice atoms occur, and thus the total displacement-based calculat ion underestimates the ideal value of the diffusivity of the interstitial s ilicon. In addition with calculating the diffusion constant, we also identi fied its migration pathway and barrier energy in the case of Stillinger-Web er potential. Through a study of molecular dynamics calculation for the ars enic ion implantation process, it was found that the damage self-recovering process depends on the extent of damage. That is, damage caused by a singl e large impact easily disappears. In contrast, the damage leaves significan t defects when two large impacts in succession cause an overlapped damage r egion.