Molecular Dynamics Simulation on the Behavior of Si(001) Vicinal Surface by Using Empirical Tersoff Potential

Abstract

Molecular dynamic simulations on the structural evolution of the Si(001) vicinal surfaces, which are tilted with respect to [100] and [110] directions were performed by using the empirical Tersoff potential. Tersoff potential was implemented at LAMMPS code and confirmed to describe the properties of Si. When the steps are generated along [100] direction, symmetric dimer rows formed with respect to the step edges. On the other hand, when the steps are generated along [110] direction, alternating dimer rows form with respect to the step edges. The configurational differences between the two vicinal surfaces were discussed in terms of the surface diffusion and the possibility of preventing step bunching for the (001) vicinal surface tilted along [100] direction was suggested.