Kinetic Monte Carlo study of dislocation motion in silicon: soliton model and hydrogen enhanced glide

Abstract

The problems with dislocations in semiconductors are becoming tractable with modern computing by hybrid techniques. These apply static first principles calculations of energetics for important processes (e.g. kink formation and migration energies) and kinetic Monte Carlo techniques to follow the dynamic interaction of these processes over length and time scales inaccessible to, for example, molecular dynamic simulation. The simplest model system for covalent and ceramic solids is silicon, but there is debate over the structure and properties of dislocations there. The movement of the dislocation by the simple bond switching mechanism was studied from first principles, finding activation energies close to experiment, but lately the alternative mechanism invoking free radicals or solitons was found to give similar energies. We report results from an n-fold way kinetic Monte Carlo approach, applied to a simple system to verify the standard model for kink pair nucleation limited dislocation glide (the Hirth–Lothe model). We then apply an improved technique to the kinetics of the soliton model and to hydrogen enhanced dislocation glide.