Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface

Giancarlo Cicero (1) , Laurent Pizzagalli (2) , Alessandra Catellani (3)

1 INFM - INFM
2 LMP - Laboratoire de métallurgie physique
3 IMEM-CNR - Istituto dei Materiali per l'Elettronica ed il Magnetismo [Genova]

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.

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Autre [cond-mat.other]

Giancarlo Cicero, Laurent Pizzagalli, Alessandra Catellani. Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface. Physical Review Letters, 2002, 89 (15), pp.156101. ⟨10.1103/PhysRevLett.89.156101⟩. ⟨hal-00171009⟩