Band offsets at the Si/SiO2 interface from many-body perturbation theory.
We use many-body perturbation theory, the state-of-the-art method for band-gap calculations, to compute the band offsets at the Si/SiO2 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.
Shaltaf
R
R
European Theoretical Spectroscopy Facility (ETSF) and Unité Physico-Chimie et de Physique des Matériaux (PCPM), Université Catholique de Louvain, 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgium.
Rignanese
G-M
GM
Gonze
X
X
Giustino
Feliciano
F
Pasquarello
Alfredo
A