Theoretical study of the GaAs(110)-(1x1)-H2S surface

被引：0

作者：

Cakmak, M ^{[1
]}

Srivastava, GP ^{[1
]}

机构：

[1] Univ Exeter, Dept Phys, Exeter EX4 4QL, Devon, England

来源：

SURFACE SCIENCE | 1998年 / 402卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

chemisorption; density functional calculations; gallium arsenide; hydrogen sulphide; low index single crystal surfaces; semiconducting surfaces; surface relaxation and reconstruction;

D O I：

10.1016/S0039-6028(97)00931-X

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：

Ab initio calculations, based on pseudopotentials and the density functional theory, are performed for H2S adsorption on the GaAs(110)-(1 x 1) surface to investigate atomic geometry, electronic states and bonding within the "dissociative adsorption model". We find that the fundamental band gap is free of surface states, indicating that the adsorption of H2S passivates the GaAs(110) surface, in agreement with recent experimental results. We also find two characteristic electronic states in the bulk stomach gap region, due to the bonding between As and H+, and between Ga and SH-. The energy location of these states is in good agreement with angle-resolved photoelectron emission data. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：658 / 662

页数：5

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