NO Annealing Simulation of 4H-SiC/SiO2 by Charge-Transfer Type Molecular Dynamics

We have developed a new interatomic potential of Si-O-C-N with newly added N for classical molecular dynamics simulation of NO annealing at 4H-SiC/SiO2 interface. By adjusting the potential parameters to reproduce the material properties obtained from first-principles calculations for various kinds of structures, the accuracy of the potential has improved well enough to reproduce the formation of Si3N termination at the 4H-SiC/SiO2 interface during NO annealing. We have also observed that the defects with C=C double bonds have been modified into C-N bonds, which is supposed to be the decomposition process of residual C atoms in the NO annealing of 4H-SiC/SiO2.