First principles calculations of as impurities in the presence of a 90º partial dislocation in Si

Abstract

We investigated the interaction of As impurities with a 90º partial dislocation in Si. The calculations show that As atoms segregate to the dislocation core. The most stable site for the As atom is at the stacking fault side, which is favorable by 0.26 eV as compared to an As atom in a crystalline position. There is no charge transfer from the As impurity to the dislocation core when the impurity is far from it. The segregation of the impurity can be understood mainly due to structural effects. This result let us conclude that the experimentally observed negatively charged dislocations are due to impurities trapping at the core of the dislocation and not charge transfer from impurities away from the dislocation.