Citation: Jun-Qing WEN, Fan YU, Qiu-Sheng SHI, Yang YANG, Hua WU, Xia FENG, Jian-Min ZHANG, Yu-Shun HAN. Electronic structures and magnetic properties of ZnO nanoribbons with armchair edges passivated by nitrogen under electric field and strains[J]. Chinese Journal of Inorganic Chemistry, ;2023, 39(2): 211-220. doi: 10.11862/CJIC.2022.285 shu

Electronic structures and magnetic properties of ZnO nanoribbons with armchair edges passivated by nitrogen under electric field and strains

Jun-Qing WEN ^1,, ,
Fan YU ¹ ,
Qiu-Sheng SHI ² ,
Yang YANG ¹ ,
Hua WU ¹ ,
Xia FENG ¹ ,
Jian-Min ZHANG ³ ,
Yu-Shun HAN ¹

1.
School of Science, Xi′an Shiyou University, Xi′an 710065, China
2.
School of Mechanical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China
3.
School of Physics and Information Technology, Shaanxi Normal University, Xi′an 710119, China

Corresponding author: Jun-Qing WEN, jqwen1221@xsyu.edu.cn
Received Date: 3 June 2022
Revised Date: 25 November 2022

Figures(10)

The electronic and magnetic properties of nitrogen - passivated ZnO nanoribbons with armchair edges (NA8-ZnONRs) under electric field and strains were studied by density functional theory (DFT) at LDA+U level. Through the detailed calculation of the structures, electronic structures, and magnetism of the system, the results show that the pure ZnO nanoribbons with armchair edges (A8-ZnONRs) are a non-magnetic P-type semiconductor. NA8-ZnONRs have ferromagnetic metal characteristics. Its magnetism mainly comes from the spin polarization of N2p orbit (2.56μ_B) and O2p orbit (0.69μ_B), and the total magnetic moment is 3.21μ_B. NA8-ZnONRs system has a strong response to X - axis electric field. By adjusting the amplitude of the X - axis electric field, the magnetic moments of the system can be effectively adjusted. Under the action of X-axis electric field, the system still has fer- romagnetic metallicity, and the magnetism mainly comes from the spin polarization of N2p orbit and O2p orbit. After applying X-axis strains, the system still has ferromagnetic metallicity. Compared with the intrinsic magnetic moment of NA8-ZnONRs nanoribbons, the total magnetic moments of the system increase significantly, indicating that the system has an obvious corresponding effect on the strains. With the adjustment of strain amplitude, the change of total magnetic moment is flat. The results show that the application of strains can effectively adjust the magnetic moments of the system. However, the corresponding magnetic moments of the system to the strains change is not obvious in a small strain range.
- density functional theory,
- ZnO nanoribbons with armchair edges,
- electronic structure,
- magnetic properties,
- spin polarization
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