ZnNb2O6材料光电学特性研究

曲靖师范学院学报 ›› 2019, Vol. 38 ›› Issue (6): 20-25.

ZnNb₂O₆材料光电学特性研究

刘东豪, 闫宇星, 沈静秋, 罗祖君

曲靖师范学院化学与环境科学学院,云南曲靖 655011

收稿日期:2019-09-17 出版日期:2019-11-26
作者简介:刘东豪,曲靖师范学院化学与环境科学学院本科生,主要从事半导体光电材料研究.

Electrobic Structure and Optical Properties of ZnNb₂O₆

Liu Donghao, Yan Yuxing, Shen jingqiu, Luo Zujun

School of Chemistry and Environmental Science,Qujing Normal University, Qujing Yunnan 655011,China

Received:2019-09-17 Published:2019-11-26
Supported by:
云南省教育厅科学研究基金项目“锂-空气电池中钙钛矿介孔结构阴极催化剂制备及电化学特性研究” (2017ZDX148).

摘要/Abstract

摘要： 采用第一性原理平面波超软赝势方法计算了ZnNb₂O₆的电子结构和光学性质,并从理论上分析了它们之间的关系.能带结构计算表明ZnNb₂O₆属于间接带隙半导体,禁带宽度为3.51eV;总态密度主要源于Zn3d、Nb4d以及O2p层电子的态密度;进一步对ZnNb₂O₆材料的光学性质计算,表明带间跃迁占主导地位,吸收系数最大峰值为3.02×10⁵cm^-1.理论计算得到的结果与实验结果一致,可以为ZnNb₂O₆材料的应用提供理论支持.

关键词: ZnNb₂O₆, 能带结构, 光学性质, 第一性原理

Abstract: A first-Principle calculation using the plane-wave ultrasoft pseudopotential method is performed to study the optical properties and electronic structure of ZnNb₂O₆.and their relationship is theoretically analyzed. The results indicate that:(1) ZnNb₂O₆ is a indirect band gap semiconductor and the band gap is 3.51eV.The density of states is mainly composed of O 2p,Zn3d and Nb4d. (2) The valences electronic state of ZnNb₂O₆ is asymmetric and has a strong local feature.These have an significant effect on the electronic structure and the bonding chararcteristics of ZnNb₂O₆. (3) The biggest peak of absorption is 3.02×10⁵cm^-1. The extinction coefficient has strong absorption characteristics near the band edge, and the mechanism of ZnNb₂O₆ electrical and optical properties dominated by the transition of electrons is analyzed, and its structure and state are analyzed. provide a theoretical basis for the application of ZnNb₂O₆.

Key words: ZnNb₂O₆, band structure, optical properties, first-principles

中图分类号:

O411.3

刘东豪, 闫宇星, 沈静秋, 罗祖君. ZnNb₂O₆材料光电学特性研究[J]. 曲靖师范学院学报, 2019, 38(6): 20-25.

Liu Donghao, Yan Yuxing, Shen jingqiu, Luo Zujun. Electrobic Structure and Optical Properties of ZnNb₂O₆[J]. JOURNAL OF QUJING NORMAL UNIVERSITY, 2019, 38(6): 20-25.

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ZnNb₂O₆材料光电学特性研究

Electrobic Structure and Optical Properties of ZnNb₂O₆

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