A theoretical study of the initial oxidation of the GaAs(001)-β2(2x4) surface

被引：28
|
作者：
Scarrozza, M. [1 ,2 ]
Pourtois, G. [1 ]
Houssa, M. [2 ]
Caymax, M. [1 ]
Stesmans, A. [2 ]
Meuris, M. [1 ]
Heyns, M. M. [1 ,3 ]
机构：
[1] IMEC, B-3001 Louvain, Belgium
[2] Katholieke Univ Leuven, Dept Phys & Astron, B-3001 Louvain, Belgium
[3] Katholieke Univ Leuven, Dept Met & Mat Engn, B-3001 Louvain, Belgium
来源：
APPLIED PHYSICS LETTERS | 2009年 / 95卷 / 25期
关键词：
SCHOTTKY-BARRIER FORMATION; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS; INTERFACE STATES; MODEL; TRANSITION; MECHANISM;
D O I：
10.1063/1.3275737
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The early stages of the oxidation of the GaAs(001)-beta 2(2x4) surface are investigated theoretically by ab initio molecular dynamics simulations. An atomistic mechanism of formation of structural defects at the interface is described. The electronic properties of the GaAs/oxide interface are computed and it is found that energy levels within the bandgap are associated with the generated interfacial structural defects. These results provide an atomistic description of the nature of the defects at the origin of the Fermi level pinning in III-V's as well as the mechanism underlying their generation. (C) 2009 American Institute of Physics. [doi:10.1063/1.3275737]
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页数：3
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