First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi 2N 4(MoN) monolayer with distinctive electronic and topological properties
As the homologous compounds of MoSi
2N
4, the MoSi
2N
4(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 MSi
2N
4 system to ultra-thick MSi
2N
4(MN)
n forms. In this paper, we perform a first-principles study on the MoSi
2N
4(FeN) monolayer, which is constructed by iron molybdenum nitride intercalated into the SiN layers. As a cousin of MoSi
2N
4(MoN), this double transition-metal system exhibits robust structural stability from the energetic, mechanical, dynamical and thermal perspectives. Different from the MoSi
2N
4(MoN) one, the MoSi
2N
4(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 MoSi
2N
4(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 WSi
2N
4(FeN) monolayer. Our study demonstrates that the double transition-metal MSi
2N
4(
M′N) system will be a fertile platform to achieve fascinating spintronic and topological properties.
quantum anomalous Hall state、MA 2Z 4(M′Z) family 、first-principles、double transition-metal nitride
19
2024-09-26（万方平台首次上网日期，不代表论文的发表时间）
共1页
63207
