Experimentally observed differences in the behavior of N and P as n-type dopants in SiC were investigated within the framework of density functional theory. A key to the understanding of complex formation was the investigation of the dynamics of these dopant atoms. Essential differences were found in the recombination behavior of N and P atoms with vacancies. In contrast to N, which prefers to be built in on the C site exclusively (NC), the present dynamic calculations showed P to be on both substitutional lattice sites (PSi and PC). By this, PC-containing complexes should be considered as possible candidates for P-related electron paramagnetic resonance spectra in 6H–SiC which up to now had not been explained consistently. Furthermore, it was explained why the formation of inactive complexes was likely in the case of N but not in the case of P.

The Different Behavior of Nitrogen and Phosphorus as n-type Dopants in SiC. E.Rauls, U.Gerstmann, T.Frauenheim, H.Overhof: Physica B, 2003, 340-342, 184-9