Molecular dynamics simulations of Cl+ etching on a Si(100) surface

Molecular dynamics simulations using improved Tersoff-Brenner potential parameters were performed to investigate Cl+ etching of a {2x1} reconstructed Si(100) surface. Steady-state Si etching accompanying the Cl coverage of the surface is observed. Furthermore, a steady-state chlorinated reaction layer is formed. The thickness of this reaction layer is found to increase with increasing energy. The stoichiometry of SiClx species in the reaction layer is found to be SiCl:SiCl2:SiCl3=1.0:0.14:0.008 at 50 eV. These results are in excellent agreement with available experimental data. While elemental Si products are created by physical sputtering, most SiClx (0 < x < 4) etch products are produced by chemical-enhanced physical sputtering.