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

Abstract

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

Citation Formats

Ono, Tomoya, E-mail: ono@ccs.tsukuba.ac.jp, JST-PRESTO, Kawaguchi, Saitama 332-0012, and Saito, Shoichiro. First-principles study on the effect of SiO{sub 2} layers during oxidation of 4H-SiC. United States: N. p., 2015. Web. doi:10.1063/1.4913598.
Ono, Tomoya, E-mail: ono@ccs.tsukuba.ac.jp, JST-PRESTO, Kawaguchi, Saitama 332-0012, & Saito, Shoichiro. First-principles study on the effect of SiO{sub 2} layers during oxidation of 4H-SiC. United States. doi:10.1063/1.4913598.
Ono, Tomoya, E-mail: ono@ccs.tsukuba.ac.jp, JST-PRESTO, Kawaguchi, Saitama 332-0012, and Saito, Shoichiro. Mon . "First-principles study on the effect of SiO{sub 2} layers during oxidation of 4H-SiC". United States. doi:10.1063/1.4913598.
@article{osti_22412683,
title = {First-principles study on the effect of SiO{sub 2} layers during oxidation of 4H-SiC},
author = {Ono, Tomoya, E-mail: ono@ccs.tsukuba.ac.jp and JST-PRESTO, Kawaguchi, Saitama 332-0012 and Saito, Shoichiro},
abstractNote = {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.},
doi = {10.1063/1.4913598},
journal = {Applied Physics Letters},
number = 8,
volume = 106,
place = {United States},
year = {Mon Feb 23 00:00:00 EST 2015},
month = {Mon Feb 23 00:00:00 EST 2015}
}