Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study

被引：2
作者：
Fu, Jiaqi [1 ]
Song, Tielei [1 ]
Liang, Xixia [1 ]
Zhao, Guojun [1 ]
机构：
[1] Inner Mongolia Univ, Sch Phys Sci & Technol, Dept Phys, Hohhot 010021, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2018年 / 272卷
基金：
中国国家自然科学基金;
关键词：
AlGaN surface; First-principles; Adsorption site and energy; Electronic structure; GAN; DEPENDENCE; METALS;
D O I：
10.1016/j.ssc.2018.01.005
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
To understand the interaction mechanism for the oxygen adsorption on AlGaN surface, herein, we built the possible models of oxygen adsorption on Al0.25Ga0.75N (0001) surface. For different oxygen coverage, three kinds of adsorption site are considered. Then the favorable adsorption sites are characterized by first principles calculation for (2 x 2) supercell of Al0.25Ga0.75N (0001) surface. On basis of the optimal adsorption structures, our calculated results show that all the adsorption processes are exothermic, indicating that the (0001) surface orientation is active towards the adsorption of oxygen. The doping of Al is advantage to the adsorption of O atom. Additionally, the adsorption energy decreases with reducing the oxygen coverage, and the relationship between them is approximately linear. Owing to the oxygen adsorption, the surface states in the fundamental band gap are significant reduced with respect to the free Al0.25Ga0.75N (0001) surface. Moreover, the optical properties on different oxygen coverage are also discussed.
引用
收藏
页码：17 / 21
页数：5
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