1503 Si結晶中の原子空孔相互作用に関する大規模分子動力学解析(OS15.固体物理/流体物理のマルチフィジックス/マルチスケール解析(1),OS・一般セッション講演)

Abstract

Vacancy interaction in Si crystal is studied by molecular-dynamics simulations. Using tight-binding molecular dynamics and classical molecular dynamics methods, we calculate an effective interaction potential of Si vacancy pair in bulk and in a thin slab at several temperatures. In the case of vacancy pair in bulk crystal, results reveal that there is an effective "capture radius" of the vacancies at around 8 Åat 300K and 13 Å at 600K and 1000K. Stable structure and electronic states around the vacancies in Si slab near the surface are qualitatively different from their bulk properties, reflecting a proximity surface electronic state. Results of diffusion behavior and interaction potential of the vacancy pair in the slab at finite temperatures are also reported.