Solid phase epitaxial regrowth (SPER) is of great technological importance in semiconductor device fabrication. A better understanding and accurately modeling of its behavior are vital to the design of fabrication processes and the improvement of the device performance. In this paper, SPER was modeled by molecular dynamics (MD) with Tersoff potential. Extensive MD simulations were conducted to study the dependence of SPER rate on temperature, growth orientation, pressure, and uniaxial stress. The simulation data were fitted to empirical formula, and the results were compared with experimental data. It was concluded that MD with Tersoff potential can qualitatively describe the SPER process. For a more quantitatively accurate model, larger simulation systems and a better interatomic potential are needed.

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We utilize a hierarchical approach to atomistic modeling with density functional theory (DFT) calculations being used together with experimental observations to determine parameters for molecular dynamics (MD) potentials and kinetic lattice Monte Carlo (KLMC) simulations. MD and KLMC are used to model epitaxial growth and impurity redistribution in strained group IV alloy nanostructures.