Electronic Structure and Optical Properties of Lanthanide Doping ZnO

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Electronic Structure and Optical Properties of Lanthanide Doping ZnO

更新时间：2026-05-27

- Electronic Structure and Optical Properties of Lanthanide Doping ZnO
- Vol. 38, Issue 2, Pages: 66-72(2021)
- 作者机构：
  
  1. 广东工业大学物理与光电工程学院,广东,广州,510006
  2. 广东工业大学材料与能源学院,广东,广州,510006
- 作者简介：
- 基金信息：
- DOI：10.12052/gdutxb.200121
  CLC： O469
- Published：2021
- 稿件说明：
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白玲玲, 林志萍, 董华锋, 吴福根. 镧系掺杂ZnO的电子结构和光学性质[J]. 广东工业大学学报, 2021, 38(2): 66-72.

Bai Ling-ling, Lin Zhi-ping, Dong Hua-feng, et al. Electronic Structure and Optical Properties of Lanthanide Doping ZnO[J]. 2021, 38(2): 66-72.
白玲玲, 林志萍, 董华锋, 吴福根. 镧系掺杂ZnO的电子结构和光学性质[J]. 广东工业大学学报, 2021, 38(2): 66-72. DOI： 10.12052/gdutxb.200121.

Bai Ling-ling, Lin Zhi-ping, Dong Hua-feng, et al. Electronic Structure and Optical Properties of Lanthanide Doping ZnO[J]. 2021, 38(2): 66-72. DOI： 10.12052/gdutxb.200121.

摘要

通过第一性原理计算研究了镧系元素掺杂ZnO的电子结构和光学性质。结果表明: 单层ZnO中掺杂形成能低于体ZnO的形成能。较Zn原子而言

具有更大原子半径的镧系原子的引入使得掺杂后的ZnO的晶格常数变大。镧系元素的4f电子与O的2s和Zn的3p、4s轨道电子的杂化使非磁性的ZnO在掺入单个镧系原子后呈现出一定的铁磁性。镧系元素掺杂ZnO使体系的价带和导带之间出现了杂质能级

这使带隙减小从而提高了ZnO的导电能力; Eu/La/Ce掺杂ZnO的光吸收谱在近红外区域出现了新的吸收峰。随Eu/Ce-O

i

双缺陷的形成

氧间隙明显地改变了ZnO的光学性质。

Abstract

The electronic structure and optical properties of lanthanide doping ZnO are investigated by first-principles calculation. The formation energy of lanthanide doping in SL(single-layer)-ZnO structure that is lower than in bulk-ZnO structure. The magnetism of ZnO will change along with single lanthanide atom doping from nonmagnetic to ferromagnetic

which roots in orbital hybridization of 4f of lanthanide

O-2p and Zn-3p and-4s. Impurities level formed in CBM (conduction-band minimum) or VBM (valence-band maximum) along with lanthanide doped will reduce the band gap and improve the conductivity of materials. For Eu/La/Ce doping ZnO

new absorbing peak will be formed in infrared regions

and Eu/Ce-O

i

double defects will obviously impro

ve its optical properties.

关键词

Keywords

references

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