Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)

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dc.creatorPizzagalli, Laurent
dc.creatorCicero, Giancarlo
dc.creatorCatellani, Alessandra
dc.date2007-09-11
dc.date.accessioned2026-07-07T08:28:45Z
dc.date.available2026-07-07T08:28:45Z
dc.descriptionUsing first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a heterostructure with (i) a misfit dislocation network pinned at the interface and (ii) reconstructed dislocation cores with a carbon substoichiometry is found to be the most stable one. The importance of the slab approximation in first-principles calculations is discussed and estimated by combining classical potential techniques and elasticity theory. For the most stable configuration, an estimate of the interface energy is given. Finally, the electronic structure is investigated and discussed in relation with the dislocation array structure. Interface states, localized in the heterostructure gap and located on dislocation cores, are identified.
dc.identifierhttps://arxiv.org/abs/0709.1591
dc.identifierhttp://arxiv.org/abs/0709.1591
dc.identifierPhysical Review B 68, 19 (2003) 195302
dc.identifierdoi:10.1103/PhysRevB.68.195302
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/137731
dc.subjectMaterials Science
dc.titleTheoretical investigations of a highly mismatched interface: the case of SiC/Si(001)
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