Predictive Atomistic Computer Simulations on Synthesis and Stability of Single-crystalline Nanowires

In this contribution, results of predictive atomistic computer simulations are presented which describe the ion beam synthesis of single-crystalline CoSi2 nanowires (NWs) embedded in Si. In order to simulate the Co implantation, the binary collision codes TRIDYN and TRIM were adapted to the particular experimental situation of a finely focused Co ion beam of a few tens of nanometers in width. The resulting 3D implantation profile serves as input for a kinetic lattice Monte-Carlo code by means of which nucleation and growth of CoSi2 precipitates and their coalescence into a CoSi2 NW are described.
Due to the systems tendency towards a reduction of interfacial free energy (Rayleigh instability), it will be demonstrated that the orientation of the Co implantation profile to the Si matrix influences the stability of the synthesized CoSi2 NW. Since the system energetically favors the CoSi2(111)/Si(111) interface, faceting forces occur if the Co implantation profile is not aligned with the Si-[011] direction. Thus, intentional misalignment is a possible way to a controlled decay of the NW into a chain of monodisperse and equidistant nanoclusters which is applicable as plasmon waveguide.