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3C-SiC epitaxially grown on Si displays a large wealth of extended defects.In particular, single, double and triple stacking faults (SFs) are observed inseveral experiments to coexist. Overabundance of defects has so far limited theexploitation of 3C-SiC/Si for power electronics, in spite of its several idealproperties (mainly in terms of wide gap, high breakdown fields and thermalproperties) and the possibility of a direct integration in the Si technology.Here we use a multiscale approach, based on both classical molecular dynamics(MD) simulations and first-principle calculations, to investigate in-depth theorigin, nature and properties of most common 3C-SiC/Si(001) extended defects.Our MD simulations reveal a natural path for the formation of partialdislocation complexes terminating both double and triple SF's. MD results areused as input for superior DFT calculations, allowing us to better determinethe core structure and to investigate electronic properties. It turns out thatthe partial dislocation complexes terminating double and triple SFs areresponsible for the introduction of electronic states significantly filling thegap. On the other hand, individual partial dislocations terminating single SFsonly induce states very close to the gap edge. We conclude that partialdislocation complexes, in particular the most abundant triple ones, are killerdefects in terms of favoring leakage currents. Suggestions coming fromtheory/simulations for devising a strategy to lower their occurrence arediscussed.

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