Paper Title:
Dynamical Simulation of SiO2/4H-SiC Interface on C-Face Oxidation Process: From First Principles
  Abstract

We perform a dynamical simulation of the SiO2/4H-SiC C-face interface oxidation process at 2500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. Oxygen molecules are dissociated in the SiO2 layers or by Si atoms at the SiO2 interface. The O atoms of the O2 molecule oxidize the C atoms at the SiC interface and form Si-C-O or CO2-C complexes. COx (x=1 or 2) molecules are desorbed from these complexes by thermal motion. COx molecules diffuse in the SiO2 layers when they do not react with dangling bonds. COx molecule formed during C-face oxidation more easily diffuse than those formed during Si-face oxidation in the interface region.

  Info
Periodical
Materials Science Forum (Volumes 600-603)
Edited by
Akira Suzuki, Hajime Okumura, Tsunenobu Kimoto, Takashi Fuyuki, Kenji Fukuda and Shin-ichi Nishizawa
Pages
591-596
DOI
10.4028/www.scientific.net/MSF.600-603.591
Citation
T. Ohnuma, A. Miyashita, M. Iwasawa, M. Yoshikawa, H. Tsuchida, "Dynamical Simulation of SiO2/4H-SiC Interface on C-Face Oxidation Process: From First Principles", Materials Science Forum, Vols. 600-603, pp. 591-596, 2009
Online since
September 2008
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$32.00
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