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A first-principles study on zigzag phosphorene nanoribbons passivated by iron-group atoms
Na Chen1, Yingping Wang, Yuewen Mu
1Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. ywmu@sxu.edu.cn fanyf@sxu.edu.cn lisidian@sxu.edu.cn.
Abstract:
We performed a first-principles study on Fe-, Co-, and Ni-terminated zigzag phosphorene nanoribbons (ZPNRs) with different widths. Magnetic edges were observed for Fe- and Co-terminated ZPNRs, whereas Ni-terminated ZPNRs were nonmagnetic. Interestingly, magnetism could be induced in Ni-ZPNRs by external electric fields, and the distribution of the magnetic moments could be tuned by the direction of the electric fields. Furthermore, Fe-ZPNRs and Co-ZPNRs exhibit semi-metallic and metallic characteristics, respectively, whereas Ni-ZPNRs are mainly semiconductors with band gaps generally increasing monotonously with the increase in nanoribbon width. These fascinating properties of iron-group atom terminated ZPNRs indicate their great potential applications in future spintronics, optoelectronics, and information technologies.
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