Abstract
The spontaneous polarization electronic structure and structural properties of SiC polytypes have been investigated, using a first-principles pseudpotential technique. It has shown that a comprehensive and simple understanding of the structural properties can be achieved, despite the large number of SiC polytypes. The electric dipole due to an isolated stacking fault is found to be very localized, and the spontaneous polarization in SiC polytypes can be interpreted as superpositions of such dipoles. The large variations in the band gap of SiC polytypes are accommodated mostly by conduction band discontinuities, which is consistent with and strongly supports the recently observed trends of Schottky barrier heights of 3C- and 6H-SiC which can be understood by assuming a vanishing valence band ofset at the 3C-SiC/6H-SiC interface.
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