Ab initio calculation on atomic structure and charge transfer of silicon oxycarbide (SiOxCy) at the SiC/SiO2 interface

Qiang Wang, C. G. Pantano, J. F. Annett

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Abstract

The atomic structure and structural stabilities of silicon oxycarbide SiOxCy phase formed at the SiC/SiO2 interface were studied using ab initio pseudopotential method. The total energies and the cohesive energies of the SiOxCy at different composition: SiC, SiO1/4C3/4, SiO1/2C1/2, SiO3/4C1/4, SiO2, SiO5/3C1/3, SiO4/3C2/3, SiOC, SiO2/3C4/3 and SiO1/3C5/3 were calculated at zero temperature by relaxing the local atomic positions. The SiOxCy phase showed a structural preference to the SiC-like structure when carbon/oxygen (C/O) composition ratio was greater than unity (i.e., y > x), and to the SiO2-like structure when the ratio was less than unity (i.e., y < x). The charge distribution on atoms (Si, C and O) were calculated and it was found that electrons were transferred from Si to C with less amount than to O.

Original languageEnglish (US)
Pages (from-to)909-916
Number of pages8
JournalPhysica Status Solidi (B) Basic Research
Volume216
Issue number2
StatePublished - Dec 1999

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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