Full Length Research Paper

First principles studies of band structure calculations of 6H-SiC and 4C-SiC using pseudopotential approches

H. Arabshahi*, M. Rezaee Rokn Abadi and E. Ghorbani

Physics Department, Ferdowsi University of Mashhad, Mashhad, Iran.

*Corresponding author. E-mail: arabshahi@um.ac.ir.

Accepted 10 January, 2011

Abstract

We have studied the band structure properties of SiC in wurtzite and zincblende crystal structures. In our calculations, we have adopted a pseudopotential approach based on the Density Functional Theory (DFT). We have calculated the band structure and density of state (DOS) and therefore, the changes of the energy gap of this compound with crystal structure. The quality of the used pseudopotential was tested by comparing the calculated band structure and DOS, using Full Potential Linear Augmented Plane Wave (FP-LAPW) and pseudopotential methods. The result shows that, the electronic band structure and density of state data for SiC in wurtzite and zincblende crystal structures are comparable with their experimental calculations. It was also found that both structures are direct band gap semiconductor centered at the point.

Key words: Pseudopotential, Density Functional Theory, augmented plane wave.