We performed the dynamical simulation of the SiO2/4H-SiC(0001) interface oxidation
process using first-principles molecular dynamics based on plane waves, supercells, and the projector
augmented wave method. The slab model has been used for the simulation. The heat-and-cool method
is used to prepare the initial interface structure. In this initial interface structure, there is no transition
oxide layer or dangling bond at the SiO2/SiC interface. As the trigger of the oxidation process, the
carbon vacancy is introduced in the SiC layer near the interface. The oxygen molecules are added one
by one to the empty sphere in the SiO2 layer near the interface in the simulation of the oxidation
process. The molecular dynamics simulation is carried out at 2500 K. The oxygen molecule is
dissociated and forms bonds with the Si atom in the SiO2 layer. The atoms of Si in the SiC layer at the
SiO2/4H-SiC(0001) interface are oxidized to form the SiO2 layer. Carbon clusters, which are
considered one of the candidate structures of the interface traps, are formed in the interface layer.
Oxygen molecules react with the carbon clusters and formed CO molecules.
The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation
