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

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.