Band Offsets at the Si/SiO$_2$ Interface from Many-Body Perturbation Theory

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dc.creatorShaltaf, R.
dc.creatorRignanese, G. -M.
dc.creatorGonze, X.
dc.creatorGiustino, Feliciano
dc.creatorPasquarello, Alfredo
dc.date2008-05-02
dc.date.accessioned2026-07-07T12:24:14Z
dc.date.available2026-07-07T12:24:14Z
dc.descriptionWe use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment of band-structure and potential lineup contributions, the latter being evaluated within density-functional theory, is justified, (ii) most plasmon-pole models lead to inaccuracies in the absolute quasiparticle corrections, (iii) vertex corrections can be neglected, (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV.
dc.identifierhttps://arxiv.org/abs/0805.0212
dc.identifierhttp://arxiv.org/abs/0805.0212
dc.identifierdoi:10.1103/PhysRevLett.100.186401
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/214259
dc.subjectMaterials Science
dc.titleBand Offsets at the Si/SiO$_2$ Interface from Many-Body Perturbation Theory
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