Physical atomistic kinetic Monte Carlo modeling of Fermi-level effects of species diffusing in silicon

An accurate physically based Fermi-level modeling approach, amenable to be implemented in an atomistic process simulator, is reported. The atomistic kinetic Monte Carlo method is used for point and extended defects, in conjunction with a quasiatomistic, continuum approach treatment for carrier densities. The model implements charge reactions and electric bias according to the local Fermi level, pairing and break-up reactions between particles, clustering-related dopant deactivation, and Fermi-level-dependent solubility. We derive expressions that can be used as a bridge between the continuum and the atomistic frameworks. We present the implementation of two common dopants, boron and arsenic, using parameters that are in agreement with both ab initio calculations and experimental results.