Structural and Electronic Properties of the Adsorption of Oxygen on AlN (10(1)over-bar0) and (11(2)over-bar0) Surfaces: A First-Principles Study

被引：18
|
作者：
Ye, Honggang [1 ]
Chen, Guangde
Wu, Yelong
机构：
[1] Xi An Jiao Tong Univ, Dept Appl Phys, Xian 710049, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 05期
关键词：
TOTAL-ENERGY CALCULATIONS; AB-INITIO; ALUMINUM NITRIDE; GAN; GROWTH; MORPHOLOGY;
D O I：
10.1021/jp105293p
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：
By using first-principles calculation methods, the structural and electronic properties of the adsorption of oxygen on wurtzite AlN (10 (1) over bar0) and (11 (2) over bar0) surfaces are investigated. Atomic adsorption is supposed to be the main adsorption morphology for both surfaces because it is more stable in energy, than molecular adsorption and O-2 can dissociate easily during access to the surfaces. The stable adsorption sites on the two surfaces are not unique but the diffusions of O adatoms between them are limited by high energy barriers. The spin polarization, of the triplet O and O-2 is relieved after adsorption. Detailed analysis of the electronic band structures shows that the adsorbates tend to drive away the original surface states from the bulk band gap but introduce into oxygen related states.
引用
收藏
页码：1882 / 1886
页数：5
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