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First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi2N4(MoN) monolayer with distinctive electronic and topological properties

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Frontiers of Physics

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As the homologous compounds of MoSi2N4, the MoSi2N4(MoN)n monolayers have been synthesized in a recent experiment. These systems consist of homogeneous metal nitride multilayers sandwiched between two SiN surfaces, which extends the septuple-atomic-layer MSi2N4 system to ultra-thick MSi2N4(MN)n forms. In this paper, we perform a first-principles study on the MoSi2N4(FeN) monolayer, which is constructed by iron molybdenum nitride intercalated into the SiN layers. As a cousin of MoSi2N4(MoN), this double transition-metal system exhibits robust structural stability from the energetic, mechanical, dynamical and thermal perspectives. Different from the MoSi2N4(MoN) one, the MoSi2N4(FeN) monolayer possesses intrinsic ferromagnetism and presents a bipolar magnetic semiconducting behaviour. The ferromagnetism can be further enhanced by the surface hydrogenation, which raises the Curie temperature to 310 K around room temperature. More interestingly, the hydrogenated MoSi2N4(FeN) monolayer exhibits a quantum anomalous Hall (QAH) insulating behaviour with a sizeable nontrivial band gap of 0.23 eV. The nontrivial topological character can be well described by a two-band k · p model, confirming a non-zero Chern number of C = 1. Similar bipolar magnetic semiconducting feature and hydrogenation-induced QAH state are also present in the WSi2N4(FeN) monolayer. Our study demonstrates that the double transition-metal MSi2N4(M′N) system will be a fertile platform to achieve fascinating spintronic and topological properties.

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Acknowledgements

The authors acknowledge the support from the National Natural Science Foundation of China (No. 11774312).

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  1. School of Physics, Hangzhou Normal University, Hangzhou, 311121, China

    Yi Ding

  2. Department of Physics, Zhejiang Sci-Tech University, Hangzhou, 310018, China

    Yanli Wang

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First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi2N4(MoN) monolayer with distinctive electronic and topological properties

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Ding, Y., Wang, Y. First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi2N4(MoN) monolayer with distinctive electronic and topological properties. Front. Phys. 19, 63207 (2024). https://doi.org/10.1007/s11467-024-1431-6

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