Modelling Point Defects Diffusion and Interaction in Silicon: The Tight-Binding Molecular Dynamics Approach

Abstract

In this work we discuss the application of tight-binding molecular dynamics to the study of migration of intrinsic point defects in c-Si. In particular, we investigate self-diffusion and formation of vacancy clusters. Furthermore, by means of Hartree-Fock calculations, we present a quantitative picture for the chemical bond in silicon when point defects are present.