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Title: First-principles study on the effect of SiO{sub 2} layers during oxidation of 4H-SiC

The effect of SiO{sub 2} layers during the thermal oxidation of a 4H-SiC(0001) substrate is examined by performing the first-principles total-energy calculations. Although it is expected that a CO molecule is the most preferable product during the oxidation, CO{sub 2} molecules are mainly emitted from the SiC surface at the initial stage of the oxidation. As the oxidation proceeds, CO{sub 2} emission becomes less favorable and CO molecules are emitted from the interface. We conclude that the interface stress due to the lattice constant mismatch between 4H-SiC(0001) and SiO{sub 2} is responsible for the removal of C during the oxidation, resulting in the characteristic electronic property of the interface fabricated by the thermal oxidation.
Authors:
 [1] ;  [2] ;  [3]
  1. Center for Computational Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8577 (Japan)
  2. (Japan)
  3. Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871 (Japan)
Publication Date:
OSTI Identifier:
22412683
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CARBON DIOXIDE; CARBON MONOXIDE; EMISSION; INTERFACES; LATTICE PARAMETERS; LAYERS; MOLECULES; OXIDATION; SILICON CARBIDES; SILICON OXIDES; STRESSES; SUBSTRATES; SURFACES