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Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory.

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Shaltaf, Riad [UCL] Rignanese, Gian-Marco [UCL] Gonze, Xavier [UCL] Giustino, Feliciano Pasquarello, Alfredo

We 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, and (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV.

Document type Article de périodique (Journal article) – Article de recherche – Journal Article
Access type Accès libre
Publication date 2008
Language Anglais
Journal information "Physical Review Letters" - Vol. 100, no. 18, p. 186401 (2008)
Peer reviewed yes
Publisher American Physical Society ((United States) New-York)
issn 0031-9007
e-issn 1079-7114
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Shaltaf, Riad ; Rignanese, Gian-Marco ; Gonze, Xavier ; Giustino, Feliciano ; Pasquarello, Alfredo. Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory.. In: Physical Review Letters, Vol. 100, no. 18, p. 186401 (2008)
Permanent URL http://hdl.handle.net/2078.1/12644