J. Semicond. > 2015, Volume 36 > Issue 8 > 082003
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SEMICONDUCTOR PHYSICS

First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain

Kaiwu Luo, Lingling Wang, Quan Li, Tong Chen and Liang Xu

+ Author Affiliations

 Corresponding author: Lingling Wang, Email: llwang@hnu.edu.cn

DOI: 10.1088/1674-4926/36/8/082005

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Abstract: First-principles calculations have been used to research the electronic structure and magnetic properties of zigzag boron nitride nanoribbons (ZBNNRs) terminated/jointed by armchair dimer-Fe chains (respectively called Fe-terminated ZBNNRs and Fe-jointed ZBNNRs). The Fe-terminated ZBNNRs is a semiconductor for different ribbon widths, and the Fe-jointed ZBNNRs become half-metallic regardless of the ribbon width. The magnetism of both structures mainly stems from the Fe atoms. It is found that the self-metallicity of the Fe-jointed ZBNNRs results from the strong interaction between the 3d orbitals of Fe atoms and the 2p orbitals of N atoms. The stability of the Fe-jointed ZBNNRs under room temperature has been confirmed by molecular dynamics simulation. This kind of half-metal property means a selectivity for the two different electrons, it can be applied to spintronics devices. Other transition-metal jointed ZBNNRs are also studied, which can be metals, half-metals or semiconductors with different ground states.

Key words: first-principles calculations, electronic structure, boron nitride nanoribbons



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Fig. 1.  The top and side views of structures of Fe-jointed-8ZBNNRs and Fe-terminated-8ZBNNRs in (a) and (b), respectively. The bond lengths of Fe-Fe, Fe-N and B-N and the relative band angles of the above two structures are labeled in (c) and (d). (e) A profile of the binding process of Fe-jointed-8ZBNNRs.

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Fig. 2.  (a) The spin polarized band structures and (b) the spin densities of the Fe-terminated-8ZBNNRs.

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Fig. 3.  (a) The spin polarized band structures and (b) the spin densities of the Fe-jointed-8ZBNNRs.

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Fig. 4.  The spin resolved density of states (DOS) of Fe-jointed-8ZBNNRs. (a) The total DOS of the system. (b) The 3d orbitals of center dimerized Fe atoms. (c) The 2p orbitals of Fe-connected N atoms.

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Fig. 5.  Changes of temperature with time obtained from molecular dynamics (MD) simulation of the Fe-jointed-8ZBNNRs.

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Fig. 6.  The final structure of Fe-jointed-8ZBNNRs after 500 fs for MD simulation. (a) Top view and (b) side view of Fe-jointed- 8ZBNNRs.

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Table 1.   The binding energies, electronic properties, band gaps (or half metal gaps), and magnetic moments of the M-jointed-8ZBNNRs. The values in the brackets are the magnetic moments of the metal atoms.

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    Received: 18 January 2015 Revised: Online: Published: 01 August 2015

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      Article Navigation >  Journal of Semiconductors  > 2015  >  36(8): 082003
      Kaiwu Luo, Lingling Wang, Quan Li, Tong Chen, Liang Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. Journal of Semiconductors, 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005 ****K W Luo, L L Wang, Q Li, T Chen, L Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. J. Semicond., 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005.
      Citation:
      Kaiwu Luo, Lingling Wang, Quan Li, Tong Chen, Liang Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. Journal of Semiconductors, 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005 ****
      K W Luo, L L Wang, Q Li, T Chen, L Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. J. Semicond., 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005.
      shu

      First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain

      DOI: 10.1088/1674-4926/36/8/082005

      • Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, School of Physics and Electronics, Hunan University, Changsha 410082, China

      Funds:

      Project supported by the National Natural Science Foundation of China (Nos. 61176116, 11074069), and the Specialized Research Fund for the Doctoral Program of Higher Education of China (No. 20120161130003).

      More Information
      • Corresponding author: Email: llwang@hnu.edu.cn
      • Received Date: 2015-01-18
      • Accepted Date: 2015-02-14
      • Published Date: 2015-01-25

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