Atomic-Scale Simulations of Early Stage of Oxidation of Vicinal Si(001) Surfaces Using a Reactive Force-Field Potentials

The early stages of the oxidation process on vicinal Si(001) surfaces were studied at the atomic scale using reactive-force field-based molecular dynamics simulations. Oxygen molecules at step edges on the vicinal Si(001) surface showed higher reactivity than those on flat terraces. In macroscopic simulations of oxidation on vicinal Si(001) surfaces with different miscut angles (0°, 5.5°, 10.5°), we found that the initiation of oxidation with higher miscut angles was earlier than with lower angles. These results clearly show that a high density of step edges on the vicinal Si surface accelerates the initial oxidation.