Band offsets at the Si/SiO2 interface from many-body perturbation theory

被引:148
作者
Shaltaf, R.
Rignanese, G. -M.
Gonze, X.
Giustino, Feliciano [1 ,2 ]
Pasquarello, Alfredo [1 ,2 ]
机构
[1] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland
[2] PHB Ecublens, IRRMA, CH-1015 Lausanne, Switzerland
关键词
D O I
10.1103/PhysRevLett.100.186401
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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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页数:4
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