发光学报, 2020, 41 (1): 38, 网络出版: 2020-02-24   

ZnNb2-xTaxO6(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 ZnNb2-xTaxO6 (x=0-2.0)
作者单位
1 曲靖师范学院 化学与环境科学学院, 云南 曲靖 655011
2 曲靖师范学院 教师与教育学院, 云南 曲靖 655011
摘要
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ZnNb2O6材料的光电特性。通过对ZnNb2-xTaxO6 (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)ZnNb2-xTaxO6 (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, Eg=3.51 eV;x=2, Eg=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)ZnNb2-xTaxO6 (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, ZnNb2-xTaxO6 (x=0~2.0)材料各向异性, 最大吸收峰在3.02×105 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。
Abstract
According to the pseudopotential plane-wave method of first-principles calculation based on the DFT, we investigate the electronic structures and optical properties of ZnNb2O6 doped by tantalum with different concentrations, and their relationship is theoretically analyzed. The dielectric function and complex refractive, reflectivity, and absorption coefficents of ZnNb2-xTaxO6 (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)ZnNb2-xTaxO6 (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 ZnNb2-xTaxO6 (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 ZnNb2-xTaxO6 (x=0-2.0). (3)The calculation of the dielectric function reveals that ZnNb2-xTaxO6 (x=0-2.0) is anisotropic, the biggest peak of absorption will fluctuate narrowly around 3.02×105 cm-1, the extinction coefficient shows strong absorption characteristic near the band edge, and the mechanism of the electric and optical properties of ZnNb2-xTaxO6 (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.

闫宇星, 汪帆, 李付绍, 张珏璇, 王红成, 黄一凤, 沈静秋, 罗祖君, 高鹤榕. ZnNb2-xTaxO6(x=0~2.0)材料电子结构与光学性质的第一性原理计算[J]. 发光学报, 2020, 41(1): 38. YAN Yu-xing, WANG Fan, LI Fu-shao, ZHANG Jue-xuan, WANG Hong-chen, HUANG Yi-feng, SHEN Jing-qiu, LUO Zu-jun, GAO He-rong. First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)[J]. Chinese Journal of Luminescence, 2020, 41(1): 38.

本文已被 1 篇论文引用
被引统计数据来源于中国光学期刊网
引用该论文: TXT   |   EndNote

相关论文

加载中...

关于本站 Cookie 的使用提示

中国光学期刊网使用基于 cookie 的技术来更好地为您提供各项服务,点击此处了解我们的隐私策略。 如您需继续使用本网站,请您授权我们使用本地 cookie 来保存部分信息。
全站搜索
您最值得信赖的光电行业旗舰网络服务平台!