Generation of amorphous SiO2/SiC interface structure by the first-principles molecular dynamics simulation

The performance of SiC MOSFET devices to date is below theoretically expected performance levels. This is widely considered to be attributed to defect at the SiO2/SiC interface that degrade the electrical performance of the device. To analyze the relationship between defect structures near the interface and electrical performances, advanced computer simulations were performed. A stab model using 444 atoms for an amorphous oxide layer on a 4H-SiC (000 1) substrate was made by using first-principles molecular dynamic simulation code optimized for the Earth-Simulator. Simulated heating and rapid quenching was performed for the slab model in order to obtain a more realistic structure and electronic geometry of a-SiO2/4H-SiC interface. The heating temperature, the heating time and the speed of rapid quenching were 4000 K, 3.0 ps and -1000 K/ps, respectively. The interatomic distance and the bond angles Of SiO2 layers after the calculation are agree well with the most probable values of bulk a-SiO2 layers, and no coordination defects were observed in the neighborhood of SiC substrate.