The measured activation energies for oxide growth rates in the initial and late stages of oxidation of Si were 2 and 1.2eV, respectively. These values implied that oxidation could proceed at temperatures which were much lower than the 800C normally used to obtain devices having exceptionally smooth Si/SiO2 interfaces. Here, first-principles calculations were used to identify the atomic-scale mechanisms of the 2eV process and of additional processes, having higher barriers, that controlled the interface morphology and ultimately allowed smooth layer-by-layer oxide growth; as observed at high temperatures.

Oxygen Migration, Agglomeration and Trapping - Key Factors for the Morphology of the Si-SiO2 Interface. L.Tsetseris, S.T.Pantelides: Physical Review Letters, 2006, 97[11], 116101