Electronic structure of the anti-structure pair in 3C–SiC

We have studied the anti-structure pair (adjacent carbon CSi and silicon SiC antisites) in 3C–SiC using the plane–wave pseudopotential method. We report results for the formation energies, the ionization levels and the geometry of the relaxed structures of the defect in all its possible charge states. The calculated properties are compared with the pseudopotential results for the isolated antisites CSi and SiC. It is found that the defect complex is bound but exhibits otherwise similar behavior as isolated antisites. The electronic structure of the anti-structure pair is discussed in view of experimental data.