MOLECULAR-DYNAMICS STUDY OF THE VACANCY AND VACANCY-HYDROGEN INTERACTIONS IN SILICON

Abstract

The neutral vacancy (V) and the four vacancy-hydrogen complexes ({V,H-n}, n = 1,...,4), in silicon are studied in HnSi63 periodic supercells with the ab initio pseudo-atomic-orbital molecular-dynamics method developed by Sankey and co-workers. Results are presented for (i) the equilibrium configurations of V and the {V,H-n} complexes, (ii) the diffusion properties of V and {V,H-1}, (iii) the vibrational modes of the {V,H-n}, and (iv) the interactions between isolated H and V.