Ab Initio Calculation of Shallow Defects: Results for P-Related Donors in SiC
The conclusion which is drawn from the EPR line broadening and narrowing of the N shallow donor in an isotope enriched and non-enriched 4H-SiC and 6H-SiC crystals along with previous ENDOR results shows that the spin-density distribution over the C and Si nuclei differs between the 4H-SiC and 6H-SiC polytypes. The main part of the spin density in 4H-SiC is located on the Si sublattice. In contrast, in 6H-SiC the main part of the spin density is located on the C sublattice. An explanation for the difference in the electronic wave function of the N donor in 4HSiC and 6H-SiC can be found in the large difference in the band structure of two polytypes and in the position of the minima in the Brillouin zone.
Roberta Nipoti, Antonella Poggi and Andrea Scorzoni
U. Gerstmann et al., "Ab Initio Calculation of Shallow Defects: Results for P-Related Donors in SiC", Materials Science Forum, Vols. 483-485, pp. 501-506, 2005