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

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

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Paper Titles

Electronic Properties of Thermally Oxidized Single-Domain 3C-SiC/6H-SiC Grown by Vapour-Liquid-Solid Mechanism, p.505
Ellipsometric and MEIS Studies of 4H-SiC/Si/SiO₂ and 4H-SiC/SiO₂ Interfaces for MOS Devices, p.509
Etching of 4° and 8° 4H-SiC Using Various Hydrogen-Propane Mixtures in a Commercial Hot-Wall CVD Reactor, p.513
Formation of Deep Traps at the 4H-SiC/SiO₂ Interface when Utilizing Sodium Enhanced Oxidation, p.517
Generation of Amorphous SiO₂/SiC Interface Structure by the First-Principles Molecular Dynamics Simulation, p.521
Initial Stages of the Graphite-SiC(0001) Interface Formation Studied by Photoelectron Spectroscopy, p.525
Nanowire Reconstruction on the 4H-SiC(1102) Surface, p.529
Structure of the 3C-SiC(100) 5x2 Surface Reconstruction Investigated by Synchrotron Radiation Based Grazing Incidence X-Ray Diffraction , p.533
The Al₂O₃/4H-SiC Interface Investigated by Thermal Dielectric Relaxation Current Technique, p.537

Home > Materials Science Forum > Silicon Carbide and Related Materials 2006 > Generation of Amorphous SiO₂/SiC...

Paper Title:

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

Periodical	Materials Science Forum (Volumes 556 - 557)
Main Theme	Silicon Carbide and Related Materials 2006
Edited by	N. Wright, C.M. Johnson, K. Vassilevski, I. Nikitina and A. Horsfall
Pages	521-524
DOI	10.4028/www.scientific.net/MSF.556-557.521
Citation	Atsumi Miyashita et al., 2007, Materials Science Forum, 556-557, 521
Online since	September, 2007
Authors	Atsumi Miyashita, Toshiharu Ohnuma, Misako Iwasawa, Hidekazu Tsuchida, Masahito Yoshikawa
Keywords	Electronic Structure, First Principles, Interface Defects, Molecular Dynamics (MD), Rapid Quenching, SiC Device
Price	US$ 28,-

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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.