The nature of dangling bonds at line defects in covalent semiconductors

Abstract

Reports on pseudopotential calculations of the electronic structure at various line defects in crystalline silicon. The authors have determined the density of states and the spatial distribution of charge densities with a view to establishing a link with the existing analogous results for surfaces and point defects (vacancies). In particular, they have focused attention on the localised dangling bond states and have attempted to establish the magnitude of the parameters determining the stability of the line defects considered. They have obtained a consistent picture which is in accord with the intuitive view concerning the short-range nature of the covalent bond.