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Kinetic Monte Carlo Modeling of Boron Diffusion in Si Crystalline Materials

J. Seo, C-O Hwang, O. Kwon, K. Kim and T. Won
School of Engineering, Inha University, KR

Keywords: atomistic diffusion modeling and simulation, kinetic Monte Carlo, boron diffusion, interstitialcy mechanism, kick-out mechanism

In this paper, we report a lattice-free kinetic Monte Carlo (KMC) result of boron diffusion at low temperatures 450o and 550o with vacancy + interstitialcy mechanism or vacancy + kick-out one with dilute self-interstitials (I) and vacancies (V) created in a B-doped marker layer (410^11B/cm^2 per marker) by Si implantation (50keV, 10^11/cm^2). In this type of KMC model, point defects and dopants are treated at an atomic scale while they are considered to diffuse in accordance with their event rates, which are given as input parameters from ab initio calculations or experimental data. Especially, the formation of clusters and extended defects, which usually control the annealing kinetics after ion implantation, is to be minimized in the range of low doses in an effort to create dilute concentrations of I and V. Therefore, simple vacancy and kick-out or interstitialcy mechanisms without interstitial clusters or extended defects are tested in these conditions and both are in a good agreement with the SIMS data. However, in these dilute concentrations vacancy mechanism plays a dominant role in B diffusion in place of the usual kick-out or interstitialcy mechanism in boron enhanced diffusion.

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