表面吸附氧原子的GaAs电子结构及光学性质的研究  

Research on Electronic Structure and Optical Properties of Oxygen Atom Adsorbed on GaAs Surface

作　　者：朱姗姗[1] 殷春浩[1] 徐振坤[1] 吴彩萍[1] 侯磊田[1] 

机构地区：[1]中国矿业大学理学院,江苏徐州221116

出　　处：《高压物理学报》2013年第3期468-472,共5页Chinese Journal of High Pressure Physics

基　　金：国家自然科学基金面上项目(CE041004);国家教育部留学回国人员实验室建设科研基金(2003.18)

摘　　要：在密度泛函理论的基础上,利用第一性原理计算了表面吸附氧原子的GaAs的电子结构及光学性质。结果表明,表面氧原子的吸附导致表面能带向深部移动,禁带中出现由As4p轨道和Ga 4p轨道构成的杂质能级,以及由As 4s轨道和Ga 4s轨道分裂形成的表面态能级;氧原子的吸附还导致表面d态和sp态电子的重新分布;氧原子的存在改善了晶格周期的缺陷性,改变电子跃迁的过程,影响晶体的光学性质。Electronic structures and optical properties of oxygen atom adsorbed on GaAs surface have been calculated by using the first-principle based on density functional theory. The results show that the presence of O shifts the energy band to the deep part,with impurity level composed of As 4p and Ga 4p and Tamm surface caused by the splitting of As 4s and Ga 4s appearing in the forbidden band. Adsorption of O changes the distribution of d state and sp state electrons. The existence of O improves the defects in lattice-periodicity and changes the transition of electrons, resulting in the change in optical properties.

关 键 词：GAAS 表面吸附 第一性原理 

分 类 号：O472[理学—半导体物理]