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

Journal Article · Mon Feb 23 04:00:00 EST 2015 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4913598· OSTI ID:22412683

Ono, Tomoya ^[1]; Saito, Shoichiro ^[2]

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1. Center for Computational Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8577 (Japan)
2. Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871 (Japan)

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.

• OSTI ID: 22412683
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 8 Vol. 106; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

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