Atomic and ionic processes of silicon oxidation - art. no. 241304

Our state-of-the-art calculations for ionic and neutral oxygen species, bot h molecular: and atomic, in amorphous silicon dioxide show the amorphous na ture of the oxide changes significantly the energetics of defect processes like charge state change, incorporation into the oxide network, and splitup of the molecule. These changes imply a new picture of silicon oxidation in the ultrathin film regime that explains anomalies like layer-by-layer grow th at terraces, roughness oscillations, the distribution of oxygen isotope incorporation, the effects of excitation, and deviations from Deal-Grove ki netics. Our results suggest possible alternative routes to improve oxide qu ality.