Ta掺杂对ZnO光电材料性能影响的研究  

The investigation on effect of property of ZnO photoelectric material by Ta-doping

作　　者：宫丽[1] 冯现徉[1] 逯瑶[1] 张昌文[1] 王培吉[1] 

机构地区：[1]济南大学物理学院,济南250022

出　　处：《物理学报》2012年第9期389-394,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:61172028);山东省自然科学基金(批准号:ZR2010EL017);济南大学博士基金(批准号:xbs01043)资助的课题~~

摘　　要：采用基于密度泛函理论第一性原理的方法,研究了Ta掺杂ZnO的电子结构和光学性质.计算结果表明:掺入Ta原子后,费米能级进入导带,随着掺杂浓度的增加,带隙逐渐变窄,介电函数虚部、吸收系数、反射率和折射率均发生明显变化,介电函数虚部和反射率均向高能方向移动,吸收边发生红移,从理论上指出了光学性质和电子结构的内在联系.In this paper, the electronic structure and the optical properties of ZnO doped with Ta are calculated by the first-principles method based on the density function theory. The calculation results show that fermi energy levels enter into the conduction band after Ta-doped. With the increase of Ta concentration, the bandgap of ZnO is reduced and dielectric function imaginary part, absorption coefficient, the refractive index, and reflectivity are all changed significantly. The imaginary part of dielectric function and the reflectivity shift toward the higher-energy region. The absorption edge shifts to ward the red. The relationship between electronic structure and optical properties is pointed out in theory.

关 键 词：第一性原理 电子结构 光学性质 能带结构 

分 类 号：O472[理学—半导体物理]