Polarity inversion of GaN(0001) surfaces induced by Si adsorption

被引：12
|
作者：
Rosa, AL
Neugebauer, J
机构：
[1] Univ Uppsala, Dept Phys, S-75121 Uppsala, Sweden
[2] Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, D-40237 Dusseldorf, Germany
来源：
SURFACE SCIENCE | 2006年 / 600卷 / 02期
关键词：
density-functional theory; polarity inversion; Si; GaN;
D O I：
10.1016/j.susc.2005.10.030
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 employ density-functional theory within the local-density approximation to study the structural and electronic properties of Si monolayers adsorbed at GaN(0001) surf ices. We find that when the N atoms reside in the Outermost layer of the surface, the (0001) surface converts into a (000 (1) over bar) surface, giving rise to a polarity inversion. We explain this inversion as a charge compensation effect between the N dangling bonds states at the outermost surf ace layer and the Si donor state in the subsurface layer. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：335 / 339
页数：5
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