Fe和Ni共掺杂ZnO的电子结构和光学性质  

Electronic structure and optical properties of ZnO doped with Fe and Ni

作　　者：胡志刚[1] 段满益[1] 徐明[1,2] 周勋[1,3] 陈青云[1] 董成军[1] 令狐荣锋[3] 

机构地区：[1]四川师范大学物理与电子工程学院&固体物理研究所,成都610068 [2]重庆邮电大学光电工程学院,重庆400065 [3]贵州师范大学理学院,贵阳550001

出　　处：《物理学报》2009年第2期1166-1172,共7页Acta Physica Sinica

基　　金：贵州省科学技术基金(基金号:黔科通J合[2006]2004)资助的课题~~

摘　　要：基于密度泛函理论的第一性原理研究Fe,Ni单掺杂和(Fe,Ni)共掺杂纤锌矿型ZnO的能带结构、电子态密度分布、介电函数、光学吸收系数,分析了掺杂后电子结构与光学性质的变化.计算结果表明:掺杂体系的费米能级附近电子态密度主要来源于Fe3d,Ni3d态电子的贡献;与纯净ZnO相比,Fe,Ni单掺杂和(Fe,Ni)共掺杂ZnO的介电函数虚部均在0.46eV左右出现了一个新峰;Fe,Ni单掺杂和共掺杂ZnO的吸收光谱均发生明显的红移,并都在1.3eV处出现较强吸收峰.结合他人的计算和实验结果,给出了定性的讨论.The band structure, density of states, optical absorption properties and dielectric function of ZnO doped with Fe or Ni and co-doped with Fe and Ni have been investigated by using density functional theory. The calculated results show that the density of states near Fermi level is derived from Fe 3d and Ni 3d states. A new peak appears at 0.46？eV in the imaginary part of dielectric function of doped ZnO. Moreover, the optical absorption spectrum shows an obvious red shift, and a strong peak is observed at 1.3？eV after doping. The above results were qualitatively discussed in combination with the experimental and calculated results reported in the literature.

关 键 词：氧化锌 掺杂 第一性原理 光学性质 

分 类 号：O481[理学—固体物理]