Modeling of boron diffusion in silicon–germanium alloys using Kinetic Monte Carlo

• We model boron diffusion in silicon–germanium alloy with Object Kinetic Monte Carlo.
• We validate our model comparing with experimental results.
• We report and discuss divergences between a particular experiment and simulation.
• Boron diffusion in bulk is shown to be independent of a SiGe cap layer.

We present an accurate atomistic physically based Kinetic Monte Carlo model for binary alloys. The model takes into account the different formation and migration energies and prefactors for both point defects and dopants due to the varying alloy composition, and it also accounts for the energy barrier the defect have to surpass in order to diffuse across the different composition regions. Model, parameters and implementation validation with several experimental results are shown. Finally, discussion of some simulation divergences and coincidences between particular experiments and our simulations are reported.