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APS » Journals » Phys. Rev. Lett. » Volume 86 » Issue 26
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Phys. Rev. Lett. 86, 5946–5949 (2001)

Atomic-Scale Dynamics of the Formation and Dissolution of Carbon Clusters in SiO2

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Sanwu Wang1,*, Massimiliano Di Ventra1,†, S. G. Kim1,‡, and Sokrates T. Pantelides1,2,§
1Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235
2Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831

Received 6 February 2001; published in the issue dated 25 June 2001

Oxidation of SiC produces SiO2 while CO is released. A “reoxidation” step at lower temperatures is, however, necessary to produce high-quality SiO2. This step is believed to cleanse the oxide of residual C without further oxidation of the SiC substrate. We report first-principles calculations that describe the nucleation and growth of O-deficient C clusters in SiO2 under oxidation conditions, fed by the production of CO at the advancing interface, and their gradual dissolution by the supply of O under reoxidation conditions. We predict that both CO and CO2 are released during both steps.

© 2001 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.5946
DOI:
10.1103/PhysRevLett.86.5946
PACS:
68.55.Ln, 68.35.Dv, 81.40.-z

*Present address: The School of Computational Science and Information Technology, and Center for Materials Research and Technology, Florida State University, Tallahassee, Florida 32306. Electronic mail: swang@csit.fsu.edu

†Present address: Department of Physics, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061.

‡Present address: WISEnut, Inc., Santa Clara, California 95051.

§Electronic mail: pantelides@vanderbilt.edu

 
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