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

被引：214

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

共 43 条

[1] Band alignment and defect states at SiC/oxide interfaces
Afanas'ev, VV
Ciobanu, F
Dimitrijev, S
Pensl, G
Stesmans, A
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (17) : S1839 - S1856
[2] SELF-CONSISTENT CALCULATION OF ELECTRONIC-STRUCTURE AT AN ABRUPT GAAS-GE INTERFACE
BARAFF, GA
APPELBAUM, JA
HAMANN, DR
[J]. PHYSICAL REVIEW LETTERS, 1977, 38 (05) : 237 - 240
[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[4] Transition structure at the Si(100)-SiO2 interface -: art. no. 186101
Bongiorno, A
Pasquarello, A
Hybertsen, MS
Feldman, LC
[J]. PHYSICAL REVIEW LETTERS, 2003, 90 (18) : 4
[5] Atomistic structure of the Si(100)-SiO2 interface:: A synthesis of experimental data
Bongiorno, A
Pasquarello, A
[J]. APPLIED PHYSICS LETTERS, 2003, 83 (07) : 1417 - 1419
[6] Oxygen vacancy in monoclinic HfO2:: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments
Broqvist, Peter
Pasquarello, Alfredo
[J]. APPLIED PHYSICS LETTERS, 2006, 89 (26)
[7] Band alignments and defect levels in Si-HfO2 gate stacks:: Oxygen vacancy and Fermi-level pinning
Broqvist, Peter
Alkauskas, Audrius
Pasquarello, Alfredo
[J]. APPLIED PHYSICS LETTERS, 2008, 92 (13)
[8] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[9] Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model:: Classical molecular dynamics simulations and density functional calculations
Devynck, Fabien
Giustino, Feliciano
Broqvist, Peter
Pasquarello, Alfredo
[J]. PHYSICAL REVIEW B, 2007, 76 (07)
[10] Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional
Ernzerhof, M
Scuseria, GE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (11) : 5029 - 5036

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