INTRINSIC POINT-DEFECTS IN CRYSTALLINE SILICON - TIGHT-BINDING MOLECULAR-DYNAMICS STUDIES OF SELF-DIFFUSION, INTERSTITIAL-VACANCY RECOMBINATION, AND FORMATION VOLUMES

Tight-binding molecular dynamics simulations are performed to study se lf-diffusion, interstitial-vacancy recombination, and formation volume s of point defects in crystalline silicon. The results show that (i) s elf-diffusion is dominated by vacancies (V) at low temperature and by interstitials (I) at high temperature; (ii) interstitial-vacancy recom bination at room temperature leads to formation of a metastable I-V co mplex, which has an annihilation energy barrier of 1.1 eV; (iii) inter stitial and vacancy relaxation volumes in silicon are approximately eq ual in magnitude and opposite in sign.