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 language||English (US)|
|Number of pages||8|
|Journal||Physica Status Solidi (B) Basic Research|
|State||Published - Dec 1999|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics