Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles
We perform dynamical simulations of dry oxidation and NO annealing of the SiO2/4H-SiC C-face interface at 1500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. In the dry oxidation simulation, O atoms oxidize not only the C atoms at the SiC interface but also second-atomic-layer Si atoms in the SiC layer. Bilayer oxidation occurs in the oxidation process. The formation of C clusters that grow in the c-axis direction is observed. In the simulation of NO annealing, N atoms passivate interface C atoms. The density of N atoms saturates, then N atoms desorb as N2 molecules. CN molecules are formed by the abstraction of C atoms by the N atoms, and the CN molecules readily react at the interface. The formation of a Si3N structure is also observed.
Anton J. Bauer, Peter Friedrichs, Michael Krieger, Gerhard Pensl, Roland Rupp and Thomas Seyller
T. Ohnuma et al., "Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles", Materials Science Forum, Vols. 645-648, pp. 483-486, 2010