Ab initio Calculation on Atomic Structure and Charge Transfer of Silicon Oxycarbide (SiOxCy) at the SiC/SiO2 Interface
✍ Scribed by Qiang Wang; C.G. Pantano; J.F. Annett
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 136 KB
- Volume
- 216
- Category
- Article
- ISSN
- 0370-1972
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✦ Synopsis
The atomic structure and structural stabilities of silicon oxycarbide SiO x C y phase formed at the SiC/SiO 2 interface were studied using ab initio pseudopotential method. The total energies and the cohesive energies of the SiO x C y at different composition: SiC, SiO 1/4 C 3/4 , SiO 1/2 C 1/2 , SiO 3/4 C 1/4 , SiO 2 , SiO 5/3 C 1/3 , SiO 4/3 C 2/3 , SiOC, SiO 2/3 C 4/3 and SiO 1/3 C 5/3 were calculated at zero temperature by relaxing the local atomic positions. The SiO x C y 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 SiO 2 -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.