Atomistic Simulation of Oxygen Molecule Adsorption on Vicinal Silicon Surface

摘要

Silicon and its oxide are still the main materials of electronic components, including the transistor. The thickness of SiO_2 on a silicon surface, which is formed by oxidation of the silicon surface, is an important factor in the advance of the miniaturization of the transistor. In order to understand oxidation of Si (100) vicinal surfaces by O_2 molecules, molecular dynamics (MD) simulations with reactive force field were performed at 300K. A reactive force field was used for the simulation to handle charge variation as well as the breaking and forming of chemical bonds associated with the oxidation reaction. It is found that oxygen molecules dissociate in a very short time in any type of terrace. There is no difference in the reactivity among the terraces of the surface.