Paper Title:
Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles
  Abstract

We perform dynamical simulations of dry oxidation and NO annealing of the SiO2/4H-SiC C-face interface at 1500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. In the dry oxidation simulation, O atoms oxidize not only the C atoms at the SiC interface but also second-atomic-layer Si atoms in the SiC layer. Bilayer oxidation occurs in the oxidation process. The formation of C clusters that grow in the c-axis direction is observed. In the simulation of NO annealing, N atoms passivate interface C atoms. The density of N atoms saturates, then N atoms desorb as N2 molecules. CN molecules are formed by the abstraction of C atoms by the N atoms, and the CN molecules readily react at the interface. The formation of a Si3N structure is also observed.

  Info
Periodical
Materials Science Forum (Volumes 645-648)
Edited by
Anton J. Bauer, Peter Friedrichs, Michael Krieger, Gerhard Pensl, Roland Rupp and Thomas Seyller
Pages
483-486
DOI
10.4028/www.scientific.net/MSF.645-648.483
Citation
T. Ohnuma, A. Miyashita, M. Yoshikawa, H. Tsuchida, "Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles", Materials Science Forum, Vols. 645-648, pp. 483-486, 2010
Online since
April 2010
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