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

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Abstract:

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.

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Periodical:

Materials Science Forum (Volumes 556-557)

Pages:

521-524

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.556-557.521

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Online since:

September 2007

Authors:

Atsumi Miyashita, Toshiharu Ohnuma, Misako Iwasawa, Hidekazu Tsuchida, Masahito Yoshikawa

Keywords:

Electronic Structure, First-Principle, Interface Defects, Molecular Dynamic (MD), Rapid Quenching, SiC Device

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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References

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