Systematic First Principles Calculations of the Effects of Stacking Fault Defects on the 4H-SiC Band Structure
Shockley-type Stacking faults (SSF) in hexagonal Silicon Carbide polytypes have received considerable attention in recent years since it has been found that these defects are responsible for the degradation of forward I-V characteristics in p-i-n diodes. In order to extend the knowledge on these kind of defects and theoretically support experimental findings (specifically, photoluminescence spectral analysis), we have determined the Kohn-Sham electronic band structures, along the closed path Γ-M-K-Γ, using density functional theory. We have also determined the energies of the SSFs with respect to the perfect crystal finding that the (35) and (44) SSFs have unexpectedly low formation energies, for this reason we could expect these two defects to be easily generated/expanded either during the growth or post-growth process steps.
Anton J. Bauer, Peter Friedrichs, Michael Krieger, Gerhard Pensl, Roland Rupp and Thomas Seyller
M. Camarda et al., "Systematic First Principles Calculations of the Effects of Stacking Fault Defects on the 4H-SiC Band Structure", Materials Science Forum, Vols. 645-648, pp. 283-286, 2010