Dopant interaction with a dislocation in silicon: local and non-local effects

Abstract

We performed a theoretical investigation on the interaction of arsenic impurities with a 30° glide partial dislocation in silicon. Our calculations were performed by ab initio total energy methods, based on the density functional theory and the local density approximation. We find that an arsenic atom, in a crystalline position, gives away one electron to the dislocation, becoming positively charged while the dislocation core is negatively charged. The interaction between arsenic and the core is essentially electrostatic, which leads to arsenic segregation.