ZnNb 2- x Ta x O 6 ( x =0~2.0)材料电子结构与光学性质的第一性原理计算 First Principle Calculation of Electronic Structure and Optical Properties of ZnNb 2- x Ta x O 6 ( x =0-2.0) 闫宇星 YAN Yu-xing 1 first-author 汪帆 WANG Fan 1 李付绍 LI Fu-shao 1 张珏璇 ZHANG Jue-xuan 2 王红成 WANG Hong-chen 1 黄一凤 HUANG Yi-feng 1 沈静秋 SHEN Jing-qiu 1 罗祖君 LUO Zu-jun 1 高鹤榕 GAO He-rong 1 曲靖师范学院 化学与环境科学学院, 云南 曲靖 655011 曲靖师范学院 化学与环境科学学院, 云南 曲靖 655011 College of Chemistry and Environmental Science, Qujing Normal University, Qujing 655011, China College of Chemistry and Environmental Science, Qujing Normal University, Qujing 655011, China 曲靖师范学院 教师与教育学院, 云南 曲靖 655011 曲靖师范学院 教师与教育学院, 云南 曲靖 655011 College of Teacher Education, Qujing Normal University, Qujing 655011, China College of Teacher Education, Qujing Normal University, Qujing 655011, China 采用基于密度泛函理论的赝势平面波第一性原理方法，理论研究了不同计量Ta掺入ZnNb 2 O 6 材料的光电特性。通过对ZnNb 2- x Ta x O 6 （ x =0~2.0）材料键结构和态密度的计算，并结合带间电子跃迁分析了材料的介电函数、折射率、反射率以及吸收系数。计算结果显示:（1）ZnNb 2- x Ta x O 6 （ x =0~2.0）为间接半导体，带隙随着Ta原子的掺入呈下降趋势（ x =0， E g =3.51 eV； x =2， E g =2.916 eV），随着Ta掺入量的增加导带顶逐渐移向费米面。态密度主要由O 2p、Zn 3d、Nb 4d、Ta 5d轨道组成；（2）ZnNb 2- x Ta x O 6 （ x =0~2.0）价电子态呈现为非对称，具有很强的局域性，对材料整体的电子结构和键特性有重要的影响；（3）介电函数的计算表明，ZnNb 2- x Ta x O 6 （ x =0~2.0）材料各向异性，最大吸收峰在3.0210 5 cm -1 附近，消光系数在带边表现出较强的吸收特性，进一步以带结构和态密度为出发点，探讨了电子带间跃迁的光电机理。该结果为研制高性能光电器件用新型功能材料提供了理论依据。 According to the pseudopotential plane-wave method of first-principles calculation based on the DFT, we investigate the electronic structures and optical properties of ZnNb 2 O 6 doped by tantalum with different concentrations, and their relationship is theoretically analyzed. The dielectric function and complex refractive, reflectivity, and absorption coefficents of ZnNb 2- x Ta x O 6 ( x =0-2.0) dominated by electron interband transitions are analyzed in terms of the precisely calculated band structure and density of satates. The results indicate that:(1)ZnNb 2- x Ta x O 6 ( x =0-2.0) is a indirect semiconductor and the band gap is 3.51-2.916 eV. the conduction band edge moves in the direction of the Fermi level after being doped. The density of states is mainly composed of O 2p, Zn 3d, Nb 4d and Ta 5d orbitis. (2)The valences electronic state of ZnNb 2- x Ta x O 6 ( x =0-2.0) is asymmetric and has a strong local area characteristic. These have an important influence on the electronic structure and the bonding chararcteristics of ZnNb 2- x Ta x O 6 ( x =0-2.0). (3)The calculation of the dielectric function reveals that ZnNb 2- x Ta x O 6 ( x =0-2.0) is anisotropic, the biggest peak of absorption will fluctuate narrowly around 3.0210 5 cm -1 , the extinction coefficient shows strong absorption characteristic near the band edge, and the mechanism of the electric and optical properties of ZnNb 2- x Ta x O 6 ( x =0-2.0) dominated by electron inter-band transitions are analyzed in terms of calculated band structure and desity of states, which provides theoretical basis for developing novel functional materials with high performance to be used in optoelectronic devices. ZnNb 2 O 6 电子结构 光学性能 第一性原理 ZnNb 2 O 6 electrobic structure optical properties first-principles ZHANG Y C,YUE Z X,GUI Z L,et al.. Effects of CaF2 addition on the microstructure and microwave dielectric properties of ZnNb2O6 ceramics[J]. Ceram. Int., 2003,29(5):555-559. NGAMJARUROJANA A,KHAMMAN O,YIMNIRUN R,et al.. 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