Improved interatomic potentials for silicon–fluorine and silicon–chlorine

Improved sets of empirical interatomic potentials for silicon-fluorine and silicon-chlorine are presented. The Tersoff-Brenner potential form has been reparameterized using the density-functional theory (DFT) cluster calculations of Walch. Halogenated silicon cluster energetics computed with DFT are, on average, within several tenths of an eV of the energies of the corresponding clusters with the reparameterized empirical potential for both Si-F and Si-Cl. Using the reparameterized Tersoff-Brenner potentials, molecular-dynamics simulations of F and Cl atom exposure to undoped silicon surfaces are in excellent agreement with published data on etch probability, halogen coverage at steady state, and etch product distributions.