Surface passivation of GaAs(001) by sulfur: ab initio studies

被引：19

作者：

Hirsch, G ^{[1
]}

Kruger, P ^{[1
]}

Pollmann, J ^{[1
]}

机构：

[1] Univ Munster, Inst Theoret Phys Festkorperphys 2, D-48149 Munster, Germany

来源：

SURFACE SCIENCE | 1998年 / 402卷 / 1-3期

关键词：

density-functional theory; GW quasi-particle calculations; surface structure optimization;

D O I：

10.1016/S0039-6028(97)01057-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have investigated Ga- and As-terminated GaAs(001) surfaces with different degrees of sulfur coverage by ab initio local density and GW quasi-particle band structure calculations. We use supercell geometries, norm-conserving pseudopotentials in separable form and Gaussian orbital basis sets. Configurations containing Ga-S bonds at the surface are found to be preferred over configurations containing As-S bonds. The most stable structure consists of a Ga-terminated surface covered with a full monolayer of sulfur and simultaneous substitution of every second As atom in the substrate layer by S. This configuration is fully passivated in agreement with experiment. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：778 / 781

页数：4

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