Sc掺杂ZnO的电子结构和光学性质的影响  

Influence of Sc doping concentration on electronic structure and optical properties of ZnO

作　　者：吴玉喜[1] 张昊[1] 韩龙[1] 顾书林[2] 渠立成[1] 李腾[3] 

机构地区：[1]中国矿业大学理学院物理系,徐州221116 [2]南京大学物理学院固体微结构国家重点实验室,南京210093 [3]徐州空军学院航空弹药系,徐州221000

出　　处：《原子与分子物理学报》2011年第4期749-754,共6页Journal of Atomic and Molecular Physics

基　　金：国家973项目(2011CB302003);国家自然科学基金重点项目(60990312);中央高校基金科研业务费专项资金(2010LKWL11)

摘　　要：本文采用基于第一性原理的密度泛函理论(DFT)平面波超软赝势方法,研究了Sc掺杂ZnO体系的晶体结构、电子结构和光学性质.在对Sc掺杂结构优化的基础上对其进行了数值模拟计算,结果表明:随着Sc原子的掺入,体系的晶格常数稍微变大,键长变长,体积变大,系统总能增大,费米能级进入导带,体系逐渐呈金属性,带隙变宽且随着掺杂浓度增大而增大.另一方面,掺杂后ZnO的光学性质也发生了一定变化,ZnO吸收谱中出现了新的吸收峰,吸收边蓝移,同时介电函数虚部也出现了新的波峰.In this paper, we adopt the density functional theory（ DFT ）plane wave pseudopotential method to study the crystal structure, electronic structure and optical property for the different concentrations of Sc doped ZnO system. We optimize the structure of Sc and get the basis of numerical simulation. The results show that with the adoption of Sc, the lattice constants of the system increase gradually, the energy of the system becomes larger, the Fermi level enters into the conduction band, the system shows Metallic gradually and the band gap becomes wider. On the other hand, certain changes of the optical properties of doped ZnO have taken place, i.e. spectrum and the blue shift of absorption edge with function. , a new absorption peak happens in ZnO absorption the new peak occurs in the imagery part of dielectricfunction.

关 键 词：氧化锌 掺杂 第一性原理 光学性质 

分 类 号：O471.5[理学—半导体物理] O472.3[理学—物理]