摘要
基于密度泛函理论的第一性原理，结合广义梯度近似，对Mg、Al不同浓度掺杂的ZnO进行能带结构、电子态密度以及光学性质的研究，结果表明，由于Mg原子电子分布和Zn原子的差异，Zn-4s向高能端偏移，而价带基本保持不变，使得禁带宽度增大。由于Al的价电子比Zn多一个，掺杂Al使ZnO成为n型掺杂半导体，导致Zn0的导电性增大。从对二者的光学性质的分析可以看出，掺杂Mg后并没使ZnO的吸收谱的吸收边发生明显的移动，而掺杂Al使ZnO的吸收边向短波方向移动，发生了蓝移现象。
Under the general gradient approximation, the band structure, electronic density of states and optical properties of Mg/A1 doped ZnO have been investigated base on the first-principles calculation of density functional theory. The results show that band gap expands because of the difference of the electronic distribution of Mg atom between Zn atom, Zn-4s electrons move to place of high-energy, and Valence band keeps itself. Al doped-ZnO becomes the n-type doped semiconductor and the corresponding Conductivity increases because Al atom has one valence electron than Zn atom,. By analysis the optical properties of the both, the result show the absorption edge of absorption spectrum of ZnO never move by Mg doped it, and the absorption edge of ZnO move to place of Shortwave by Al doped it, so as the blue shift appeared.
出处
《纳米科技》
2015年第1期11-15,25,共6页
关键词
第一性原理
电子结构
光学性质
first-principle
the structure of electronic
optical properties
