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arXiv · 0805.0212

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

R. Shaltaf·G. -M. Rignanese·X. Gonze·Feliciano Giustino·Alfredo Pasquarello
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Abstract

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

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R. Shaltaf, G. -M. Rignanese, X. Gonze, Feliciano Giustino, Alfredo Pasquarello. 2008-05-02. Band Offsets at the Si/SiO$_2$ Interface from Many-Body Perturbation Theory. https://doi.org/10.1103/physrevlett.100.186401

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