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Molecular Dynamics Calculation Studies of Interstitial-Si Diffusion and Arsenic Ion Implantation Damage
Masami HANE Takeo IKEZAWA Akio FURUKAWA
IEICE TRANSACTIONS on Electronics
Publication Date: 2000/08/25
Print ISSN: 0916-8516
Type of Manuscript: Special Section PAPER (Special Issue on 1999 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD'99))
Category: Process Modeling and Simulation
interstitial-silicon, interstitial diffusivity, diffusion-constant, molecular dynamics, ion-implantation damage,
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Silicon self-interstitial atom diffusion and implantation induced damage were studied by using molecular dynamics methods. The diffusion coefficient of interstitial silicon was calculated using molecular dynamics method based on the Stillinger-Weber potential. A comparison was made between the calculation 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 calculation underestimates the ideal value of the diffusivity of the interstitial silicon. In addition with calculating the diffusion constant, we also identified its migration pathway and barrier energy in the case of Stillinger-Weber potential. Through a study of molecular dynamics calculation for the arsenic ion implantation process, it was found that the damage self-recovering process depends on the extent of damage. That is, damage caused by a single large impact easily disappears. In contrast, the damage leaves significant defects when two large impacts in succession cause an overlapped damage region.