Electronic structure of substitutional group-1B impurities in β-Silicon carbide

The electronic properties of the substitutional 1B-group atoms in cubic SiC are analyzed by first-principles. One of the main effects of these substitutions is to generate bands in the energy band gap, which could have interesting optoelectronic properties. Nevertheless, because the intermediate bands widths are less than the semiconductor gap the correlation effects and a site deformation around the impurities could be very important. These bands could split into two sub-bands: a full one and an empty one. From our results, these effects or a combination of them split the bands in the energy band gap.