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

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

doi:10.3788/fgxb20204101.0038

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ZnNb_2-xTa_xO₆(x=0~2.0)材料电子结构与光学性质的第一性原理计算

材料合成及性能 | 更新时间：2020-08-12

- ZnNb_2-xTa_xO₆(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-xTa_xO₆ (x=0-2.0)
- 发光学报 2020年41卷第1期页码：38-47
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
  
  云南省教育厅科学研究基金（2017ZDX148）资助项目()
- DOI：10.3788/fgxb20204101.0038
  中图分类号： O411.3
- 纸质出版日期：2020-1-5，
  
  网络出版日期：2019-9-9，
  
  收稿日期：2019-7-22，
  
  修回日期：2019-8-29，
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闫宇星, 汪帆, 李付绍等. 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): 38-47

YAN Yu-xing, WANG Fan, LI Fu-shao etc. First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)[J]. Chinese Journal of Luminescence, 2020,41(1): 38-47
闫宇星, 汪帆, 李付绍等. 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): 38-47 DOI： 10.3788/fgxb20204101.0038.

YAN Yu-xing, WANG Fan, LI Fu-shao etc. First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)[J]. Chinese Journal of Luminescence, 2020,41(1): 38-47 DOI： 10.3788/fgxb20204101.0038.

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ZnNb

材料的光电特性。通过对ZnNb

（

=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

（

=0~2.0）为间接半导体，带隙随着Ta原子的掺入呈下降趋势（

=0，

=3.51 eV；

=2，

=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

（

=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

（

=0~2.0）材料各向异性，最大吸收峰在3.0210

-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 ZnNb

doped by tantalum with different concentrations

and their relationship is theoretically analyzed. The dielectric function and complex refractive

reflectivity

and absorption coefficents of ZnNb

(

=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

(

=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

(

=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

(

=0-2.0). (3)The calculation of the dielectric function reveals that ZnNb

(

=0-2.0) is anisotropic

the biggest peak of absorption will fluctuate narrowly around 3.0210

-1

the extinction coefficient shows strong absorption characteristic near the band edge

and the mechanism of the electric and optical properties of ZnNb

(

=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.

关键词

ZnNb2O6电子结构光学性能第一性原理

Keywords

ZnNb2O6electrobic structureoptical propertiesfirst-principles

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