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KMC Simple Model for BmIn Cluster Evolution during Boron Diffusion: Theoretical or Experimental Parameters of Point Defects

J-H Yoo, C-O Hwang, J. Seo, O. Kwon and T. Won
Inha University, KR

simple model, kinetic Monte Carlo, boron diffusion

In this paper, we discuss a model for investigating the KMC parameters for interstitial and vacancy and we propose a novel atomistic model to explain the evolution of interstitial clusters during boron diffusion for kinetic Monte Carlo (KMC). The parameters for interstitial and vacancy can be obtained from the first-principle calculation and experiments. Despite these parameters are very critical to the accuracy in the simulation result, the model parameters exhibits a wide variance in the experimental and theoretical works. Therefore, we applied the parameters to the simple atomistic model to demonstrate that the theoretical parameters are plausible than the experimental ones especially in KMC calculation. The simple atomistic model based on a continuum model adds some other clusters such as B2I2, B2I3 to the continuum model because we found out that that the simple continuum model is not consistent with SIMS data. It is believed that both B2I2 and B2I3 play an important role to build dominant clusters. Our model is verified with experimental SIMS data, which supports our theory that intermediate interstitial clusters are very important in the atomistic model in order to understand the whole diffusion process of boron in silicon.

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