镧系掺杂ZnO的电子结构和光学性质

广东工业大学学报 ›› 2021, Vol. 38 ›› Issue (02): 66-72.doi: 10.12052/gdutxb.200121

• 综合研究 • 上一篇下一篇

镧系掺杂ZnO的电子结构和光学性质

白玲玲¹, 林志萍¹, 董华锋¹, 吴福根²

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

收稿日期:2020-09-22 出版日期:2021-03-10 发布日期:2021-01-13
通信作者: 林志萍(1973-),女,副教授,博士,主要研究方向为功能材料的制备和性能研究,E-mail:zhipinglphy@gdut.edu.cn E-mail:zhipinglphy@gdut.edu.cn
作者简介:白玲玲(1991-)，女，博士，主要研究方向为第一性原理计算在新型材料中的应用
基金资助:
国家自然科学基金资助项目(11604056)；广东省自然科学基金资助项目(2018A030313272)

Electronic Structure and Optical Properties of Lanthanide Doping ZnO

Bai Ling-ling¹, Lin Zhi-ping¹, Dong Hua-feng¹, Wu Fu-gen²

1. School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China;
2. School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China

Received:2020-09-22 Online:2021-03-10 Published:2021-01-13

摘要/Abstract

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。

关键词: 镧系掺杂ZnO, 电子结构, 光学性质, 缺陷对

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 improve its optical properties.

Key words: lanthanide doping ZnO, electronic structure, optical properties, defect pair

中图分类号:

O469

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(02): 66-72.

Bai Ling-ling, Lin Zhi-ping, Dong Hua-feng, Wu Fu-gen. Electronic Structure and Optical Properties of Lanthanide Doping ZnO[J]. Journal of Guangdong University of Technology, 2021, 38(02): 66-72.

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