Combined HREM and theoretical analysis of SiC/Si interface

We performed molecular dynamics simulations to study the atomic structure of the β-SiC/Si(001) and (111) interfaces. The wide lattice mismatch between the two materials (~ 20%) introduces an array of misfit dislocations along the interface, responsible for releasing almost all the strain which would be present in a pseudomorphic structure. The interface termination, its stoichiometry and the core dislocation structures are here discussed; for the most stable heterostructures, the simulated HREM images are presented, and the features connected to the peculiar interface reconstructions evidenced.