The origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach

摘要: 3C-SiC epitaxially grown on Si displays a large wealth of extended defects. In particular, single, double and triple stacking faults (SFs) are observed to coexist in several experiments. Overabundance defects has so far limited the exploitation 3C-SiC/Si for power electronics, spite its ideal properties (mainly terms wide gap, high breakdown fields thermal properties) possibility direct integration technology. Here we use multiscale approach, based both classical molecular dynamics (MD) simulations first-principles calculations, in-depth investigation origin, nature most common 3C-SiC/Si(001) Our MD reveal natural path formation partial dislocation complexes terminating SFs. The results used as an input superior DFT allowing us better determine core structure investigate electronic properties. It turns out that SFs responsible introduction states significantly filling band gap. On other hand, individual dislocations single only induce very close gap edge. We conclude complexes, particular abundant ones, killer favoring leakage currents. Suggestions coming from theory/simulations devising strategy lower their occurrence discussed.