First-principles study of GaAs(001)-β2(2 x 4) surface oxidation

被引：12

作者：

Wang, Weichao ^{[1
]}

Lee, Geunsik ^{[2
]}

Huang, Min ^{[2
]}

Wallace, Robert M. ^{[1
,2
]}

Cho, Kyeongjae ^{[1
,2
]}

机构：

[1] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA

[2] Univ Texas Dallas, Dept Phys, Richardson, TX 75080 USA

来源：

MICROELECTRONIC ENGINEERING | 2011年 / 88卷 / 12期

关键词：

Surface oxidation; Fermi energy pinning; Dangling bonds and bond saturation; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; RECONSTRUCTIONS; SPECTROSCOPY; GAAS(100)-(2X4); METALS; OXYGEN;

D O I：

10.1016/j.mee.2009.11.006

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Oxygen atom adsorption on GaAs(0 0 1)-beta 2(2 x 4) during initial surface oxidation is studied by density functional theory (DFT). The results show that one or two oxygen atom adsorption at back-bond sites satisfy the bond saturation conditions leading to no effect on the surface gap states. However, for an oxygen replacement of an As dimer atom at trough site or row site As dimer atoms, an As-As bond is broken. Mid gap states are produced leading to the Fermi level pining due to the unsaturated As dangling bonds. Published by Elsevier B.V.

引用

页码：3419 / 3423

页数：5

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