Atomistic Modeling and Simulation of Impurity Atmosphere in Silicon and Edge Dislocation Locking Effects

Abstract

ABSTRACTA theoretical study of edge dislocation locking by impurities in silicon is presented. Three groups of impurities are considered: (i) light atoms O, N, and C., (ii) large atoms Ga, and Ge, and (iii) small dopant atoms B, P, and Al. Based on impurity size effect model, these three groups produce distinct different dislocation locking effects. Atoms from the first group strongly bind with edge dislocations. The O, N, and C atmospheres are similar, with a slightly stronger occupancy probability for O and N in the vicinity of the dislocation core. For the second group, Ge loosely binds to dislocation and resists at most 1/3 of the separation shear stress that the first group can withstand. Germanium has only a small chance to reach the dislocation core. The third impurity group does not resist shear any separation stress from edge dislocations. Moreover, B and P atoms can not be trapped at all by edge dislocations. At a local atomic fraction of 10−4, edge dislocation-impurity binding energy varies from 0.008 eV/Å for P to 1.7 eV/Å for N and 1. 8 eV/Å for O. In addition, using molecular mechanics on system of 34552 atoms the self-energy of an edge dislocation was calculated and found equal to 156 meV/Å.