The high 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 is given, and the related electronic properties are discussed for the most stable geometry: we found interface states localized in the gap that may be a source of failure of electronic devices.
@article{arxiv.0709.1585,
title = {Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface},
author = {Giancarlo Cicero and Laurent Pizzagalli and Alessandra Catellani},
journal= {arXiv preprint arXiv:0709.1585},
year = {2007}
}