Studying the Electronic, Magnetic, and Optical Properties of Vacancy-Doped ZnO with Rare Earth Elements by First Principles

被引:0
|
作者
Liu, Zhiying [1 ]
Li, Hao [1 ]
机构
[1] Changchun Univ Sci & Technol, Sch Optoelect Engn, Changchun, Peoples R China
关键词
doping; magnetism; rare earth elements; photocatalysis; O VACANCY; 1ST-PRINCIPLES; FERROMAGNETISM; CO;
D O I
10.1134/S0036024424030373
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This study used first-principles calculations to investigate the electronic, magnetic, and optical properties of intrinsic ZnO, oxygen-vacancy ZnO, and rare-earth-element-doped oxygen-vacancy ZnO. The results show that rare-earth doping introduces new ionic and hybrid states, which significantly affect the electronic structure of oxygen-vacancy ZnO. Additionally, we calculated the magnetism of rare-earth-doped oxygen-vacancy ZnO. The results indicate that oxygen-vacancy ZnO has magnetism, and its magnetism is significantly enhanced after rare-earth-element doping. Specifically, the magnetic moment of Gd-doped oxygen-vacancy ZnO can reach 5.9982 mu B. Although the magnetic control of the Ce-doped oxygen-vacancy ZnO system is not significant, the optical absorption intensity of Ce-doped oxygen-vacancy ZnO is significantly enhanced in the 300-400 nm range. The research results can provide some guidance for the preparation of rare-earth-semiconductor in the field of photocatalysis.
引用
收藏
页码:3346 / 3352
页数:7
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