Combining efficient density-functional based tight-binding molecular dynamics with ab initio calculations, it was shown that despite higher formation energies the incorporation of P at the C sub-lattice was favored by kinetic effects during the annealing processes. Based on the calculated hyperfine parameters the shallow P1, P2 donors could be attributed to this kind of incorporation (PC or PCCSi) only. The former controversial spectra, with small splittings, were most probably due to isolated P at the Si sub-lattice (PSi). The theoretical results were supported by new electron paramagnetic resonance measurements also presented here. In 6H-SiC samples, in situ P-doped during growth, only the so-called P + V spectrum occurred at between 8 and 80K, strongly indicating that at least 3 classes of different P-related defects were involved.

Reassignment of Phosphorus-Related Donors in SiC. E.Rauls, M.V.B.Pinheiro, S.Greulich-Weber, U.Gerstmann: Physical Review B, 2004, 70[8], 085202 (6pp)