Oxidation of Hydrogenated Si(111) by a Radical Propagation Mechanism as a Tool to Produce Surface Patterns.

E. M. PATRITO; F. A. SORIA; P. PAREDES OLIVERA

Boston

Congreso; 2013 Materials Research Society Fall Meeting & Exhibit; 2013

Materials Research Society

The oxidation of the perfect H−Si(111) surface and surfaces containing silicon dangling bonds surrounded by SiH groups were investigated for H2O and O2 oxidizing agents to identify elementary reaction steps and their corresponding energy barriers, in an effort to unveil the mechanism of oxidation of the first silicon bilayer of H−Si(111) in air. Density functional theory was employed to calculate the energy profiles along the reaction coordinate (1).