A first principles investigation on hypothetical crystalline phases of silicon oxycarbide

We carried an ab initio investigation on the properties of carbon incorporation in silicon oxide, which leads to stable crystalline phases of silicon oxycarbide. We showed that silicon oxide remains energetically and structurally stable with carbon incorporation. The resulting material has a reasona...

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Bibliographic Details
Published in:Diamond and related materials 2005-03, Vol.14 (3), p.1142-1145
Main Authors: da Silva, C.R.S., Justo, J.F., Pereyra, I., Assali, L.V.C.
Format: Article
Language:English
Subjects:
Carbides
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Oxidation
Physics
Semiconductor compounds
Silicon carbide
Structure of solids and liquids
crystallography
Theory of crystal structure, crystal symmetry
calculations and modeling
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Summary:We carried an ab initio investigation on the properties of carbon incorporation in silicon oxide, which leads to stable crystalline phases of silicon oxycarbide. We showed that silicon oxide remains energetically and structurally stable with carbon incorporation. The resulting material has a reasonably large bulk modulus and a large band gap. The electronic band structure of silicon oxycarbide (SiCO) resembles that of silicon oxide, except with the introduction of deep levels, with carbon character, in the valence band. Additionally, its band gap is larger than that of silicon oxide.
ISSN:0925-9635
1879-0062
DOI:10.1016/j.diamond.2004.12.011