Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations

被引：217

作者：

Alkauskas, Audrius ^{[1
]}

Broqvist, Peter

Devynck, Fabien

Pasquarello, Alfredo

机构：

[1] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 10期

基金：

瑞士国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.101.106802

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction alpha of Hartree-Fock exchange. For each bulk component, the fraction alpha is tuned to reproduce the experimental band gap, and the conduction and valence band edges are then located with respect to a reference level. The lineup of the bulk reference levels is determined through an interface calculation, and shown to be almost independent of the fraction alpha. Application of this scheme to the Si-SiO(2), SiC-SiO(2), and Si-HfO(2) interfaces yields excellent agreement with experiment.

引用

页数：4

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