Atomistic-to-continuum description of vacancy cluster properties in crystalline silicon

Abstract

A synergistic combination of molecular dynamics and statics calculations based on the empirical Environment-Dependent Interatomic Potential (EDIP) is used to compute the thermodynamic properties of vacancy clusters (voids) in silicon. All cluster formation properties are found to follow a simple size scaling law, leading to a compact expression for void free energies. An estimate for the free energy of the unreconstructed Si (111) surface is found to compare well with experimental measurements. The results should be useful for the development of accurate process simulators for void formation during crystal growth and wafer thermal annealing.