Molecular dynamics simulation of amorphous silicon with Tersoff potential

Abstract

We have performed molecular dynamics simulation of amorphous silicon (a-Si) by rapid quenching, with empirical interatomic potential (Tersoff potential) as a first step toward hydrogenated amorphous silicon film growth simulations. The numerical results on structural properties showed fairly good agreement with experimental data or numerical results from ab-initio molecular dynamics in other groups. In our a-Si sample, the average coordination is 4.2 and approximately 18% of the atoms have a coordination number of 5. In addition, visualization of the a-Si sample by computer graphics made it possible to see that there are some microcavities in the sample, which was predicted in experimental data.