Molecular dynamics simulation of defect formation and precipitation in heavily carbon doped silicon

The precipitation process of silicon carbide in heavily carbon doped silicon is not yet fully understood. High resolution transmission electron microscopy observations suggest that in a first step carbon atoms form CSi dumbbells on regular Si lattice sites which agglomerate into large clusters. In a second step, when the cluster size reaches a radius of a few nm, the high interfacial energy due to the SiC/Si lattice misfit of almost 20% is overcome and the precipitation occurs. By simulation, details of the precipitation process can be obtained on the atomic level. A recently proposed parametrization of a Tersoff-like bond order potential is used to model the system appropriately. Preliminary results gained by molecular dynamics simulations using this potential are presented.