Generation of Amorphous SiO2/SiC Interface Structure by the First-Principles Molecular Dynamics Simulation


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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 slab model using 444 atoms for an amorphous oxide layer on a 4H-SiC (0001) 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.



Materials Science Forum (Volumes 556-557)

Edited by:

N. Wright, C.M. Johnson, K. Vassilevski, I. Nikitina and A. Horsfall




A. Miyashita et al., "Generation of Amorphous SiO2/SiC Interface Structure by the First-Principles Molecular Dynamics Simulation", Materials Science Forum, Vols. 556-557, pp. 521-524, 2007

Online since:

September 2007




[1] T. Ohnuma, H. Tsuchida, T. Jikimoto: Mater. Sci. Forum, Vol. 457-460 (2003), p.1297.

[2] T. Ohnuma, H. Tsuchida, T. Jikimoto, A. Miyashita, M. Yoshikawa: Mater. Sci. Forum, Vol. 483-485 (2005), p.573.

[3] A. Pasquarello, M.S. Hybertsen, R. Car: Nature, Vol. 396 (1998), p.58.

[4] G. Kresse, J. Hafner: Phys. Rev. B47 (1993), p.558.

[5] A. Miyashita, T. Ohnuma, M. Iwasawa, T. Sakai, T. Kano, M. Yoshikawa, N. Soneda: Annual Report of the Earth Simulator Center Apr. 2004-Mar. 2005 (2005).