Materials Science Forum, Vol.483, 501-506, 2005
Ab initio calculation of shallow defects: Results for P-related donors in SiC
Combining efficient tight-binding molecular dynamics with ab initio Green's function calculations for effective-mass like defect states, we show that despite higher formation energies the incorporation of phosphorus at the carbon sublattice is favored by kinetic effects during the annealing processes. Based on the calculated hyperfine parameters the shallow P-1, P-2 donors can be attributed to this kind of incorporation (P-c or PcCsi) only.