Empirical interatomic potential for Si-H interactions

Abstract

An empirical many-body interatomic potential has been developed to describe Si-H interactions. The potential was fitted to various gas-phase silicon hydride species and interstitial sites of atomic hydrogen in bulk silicon, and gives a reasonable description of hydrogen-terminated silicon surfaces. The potential is computationally efficient and may be used, with caution, for molecular-dynamics investigations of Si-H interactions on hydrogen-terminated silicon surfaces and hydrogenated amorphous silicon.