The Effect of Carbon/Self-Interstitial Clusters on Carbon Diffusion in Silicon Modeled by Kinetic Monte Carlo Simulations

A new model for carbon diffusion in silicon that explains carbon diffusion during annealing at 850°C and 900°C in superlattice carbon structures grown by MBE is implemented using the Monte Carlo atomistic simulator DADOS. Carbon concentrations in the delta layers are 2×1020 cm−3, exceeding by far the solid solubility. The simple kick-out mechanism which incorporates the well established values of the product of diffusivity and equilibrium concentrations of intrinsic point defects and in-diffusion experiments of carbon in silicon does not explain the observed C diffusion profiles. A more detailed analysis of the experiments shows that, in order to fit them, a more unstable Ci is required. Therefore, we include the formation of clusters in the simulations. The formation of carbon/Si self-interstitial clusters promotes the premature break-up of Ci and the increase of the Si self-interstitial concentration in the carbon rich regions and, consequently, provides a better fit to the experiments. The low solubility of carbon in silicon at the annealing temperatures explains why these clusters are formed, even under conditions where the self-interstitial concentration is below the equilibrium value.