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Volume 13
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10.3390/coatings13030567
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Article

Electronic Structures and Magnetic Properties of Co/Mn Co-Doped ZnO Nanowire: First-Principles LDA+U Studies

by
Suqin Xue
1,
Lei Zhang
2,
Gaihui Liu
2,
Qiao Wu
1,
Jing Ning
2,
Bohang Zhang
2,
Shenbo Yang
3,
Fuchun Zhang
2,* and
Weibin Zhang
4,*
1
Network Information Center, Yan’an University, Yan’an 716000, China
2
School of Physics and Electronic Information, Yan’an University, Yan’an 716000, China
3
Hongzhiwei Technology of Shanghai, Shanghai 200120, China
4
Yunnan Key Laboratory of Opto-Electronic Information Technology, College of Physics and Electronics Information, Yunnan Normal University, Kunming 650500, China
*
Authors to whom correspondence should be addressed.
Coatings 2023, 13(3), 567; https://doi.org/10.3390/coatings13030567
Submission received: 27 November 2022 / Revised: 20 February 2023 / Accepted: 1 March 2023 / Published: 7 March 2023
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Abstract

The first-principle calculation method based on the density functional theory (DFT) in combination with the LDA+U algorithm is employed to study the electronic structure and magnetic properties of Co/Mn co-doped ZnO nanowires. Special attention is paid to the optimal geometric replacement position, the coupling mechanism, and the magnetic origin of Co/Mn atoms. According to the simulation data, Co/Mn co-doped ZnO nanowires of all configurations exhibit ferromagnetism, and substitution of Co/Mn atoms for Zn in the (0001) inner layer brings nanowires to the ground state. In the magnetic coupling state, the obvious spin splitting is detected near the Fermi level, and strong hybridization effects are observed between the Co/Mn 3d and O 2p states. Moreover, the ferromagnetic ordering forming Co2+-O2−-Mn2+ magnetic path is established. In addition, the calculation results suggest that the magnetic moment mainly takes its origin from the Co/Mn 3d orbital electrons, and the size of the magnetic moment is related to the electronic configurations of Co/Mn atoms. Therefore, a realistic description of the electronic structure of Co/Mn co-doped ZnO nanowires, obtained via LDA+U method, shows their potential for diluted magnetic semiconductor materials.
Keywords: ZnO; first-principles calculation; electronic property; magnetic property; co-doped ZnO; first-principles calculation; electronic property; magnetic property; co-doped

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MDPI and ACS Style

Xue, S.; Zhang, L.; Liu, G.; Wu, Q.; Ning, J.; Zhang, B.; Yang, S.; Zhang, F.; Zhang, W. Electronic Structures and Magnetic Properties of Co/Mn Co-Doped ZnO Nanowire: First-Principles LDA+U Studies. Coatings 2023, 13, 567. https://doi.org/10.3390/coatings13030567

AMA Style

Xue S, Zhang L, Liu G, Wu Q, Ning J, Zhang B, Yang S, Zhang F, Zhang W. Electronic Structures and Magnetic Properties of Co/Mn Co-Doped ZnO Nanowire: First-Principles LDA+U Studies. Coatings. 2023; 13(3):567. https://doi.org/10.3390/coatings13030567

Chicago/Turabian Style

Xue, Suqin, Lei Zhang, Gaihui Liu, Qiao Wu, Jing Ning, Bohang Zhang, Shenbo Yang, Fuchun Zhang, and Weibin Zhang. 2023. "Electronic Structures and Magnetic Properties of Co/Mn Co-Doped ZnO Nanowire: First-Principles LDA+U Studies" Coatings 13, no. 3: 567. https://doi.org/10.3390/coatings13030567

APA Style

Xue, S., Zhang, L., Liu, G., Wu, Q., Ning, J., Zhang, B., Yang, S., Zhang, F., & Zhang, W. (2023). Electronic Structures and Magnetic Properties of Co/Mn Co-Doped ZnO Nanowire: First-Principles LDA+U Studies. Coatings, 13(3), 567. https://doi.org/10.3390/coatings13030567

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