Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory.
(2008) Physical Review Letters — Vol. 100, n° 18, p. 186401 (2008)
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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, and (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV.
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Shaltaf, R., Rignanese, G.-M., Gonze, X., Giustino, F., & Pasquarello, A. (2008). Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory. Physical Review Letters, 100(18), 186401. https://doi.org/10.1103/PhysRevLett.100.186401 (Original work published 2008)