Spin Properties and Metal-Semiconductor Transition of Nitrogen-Containing Zigzag Graphyne Nanoribbon Caused by Magnetic Atom Doping

Abstract

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In this study, the density function theory (DFT) was used to study the influence of the magnetic atoms (Fe, Co, Ni) doping on the electrical properties of nitrogen-containing zigzag graphyne-like nanoribbon (N-ZGyNR). The results show that, by doping different atoms into the natural “holes” of N-ZGyNR, the changes in the structure, magnetic moment distribution and electrical properties of N-ZGyNR are different. Due to the incomplete saturation of the edge C atoms, the initial N-ZGyNR presents metallicity and spin degeneracy. The doping of Fe atoms will cause the C-C bond in N-ZGyNR to be completely broken, resulting in structural distortion, and about 0.8e- will transfer from Fe to N-ZGyNR. Compared with Fe doping, Co/Ni doping has a smaller effect on the N-ZGyNR and will not cause structural distortion, but will redistribute the spin charge in N-ZGyNR, thereby forming a band gap of 60 meV near the Fermi level to realize the transition of metal-semiconductor. The above results show that the electrical properties of N-ZGyNR can be controlled by magnetic atom doping, and the metal-semiconductor transition can be realized by Co/Ni doping, which provides a new alternative for spintronic devices.

Keywords

• nitrogen-containing graphyne
• magnetic atom doping
• metal-semiconductor transition
• spin characterization
• first-principles calculation