The highly lattice-mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the most efficient mechanism for strain relief. A detailed description of the dislocation core was given, and the related electronic properties were considered for the most stable geometry. Interface states, localized in the gap, were found that could be a source of failure in electronic devices.

Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface. G.Cicero, L.Pizzagalli, A.Catellani: Physical Review Letters, 2002, 89[15], 156101 (4pp)