First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi<sub>2</sub>N<sub>4</sub>(MoN) monolayer with distinctive electronic and topological properties

doi:10.1007/s11467-024-1431-6

2024, Vol. 19

Issue (6) : 63207 https://doi.org/10.1007/s11467-024-1431-6

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

Yi Ding¹(

), Yanli Wang²(

)

¹. School of Physics, Hangzhou Normal University, Hangzhou 311121, China
². Department of Physics, Zhejiang Sci-Tech University, Hangzhou 310018, China

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Abstract

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.

Keywords quantum anomalous Hall state MA₂Z₄(M′Z) family first-principles double transition-metal nitride

Corresponding Author(s): Yi Ding,Yanli Wang

Issue Date: 17 July 2024

Cite this article:

Yi Ding,Yanli Wang. First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi₂N₄(MoN) monolayer with distinctive electronic and topological properties[J]. Front. Phys. , 2024, 19(6): 63207.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-024-1431-6
https://academic.hep.com.cn/fop/EN/Y2024/V19/I6/63207

Fig.1 (a) The top and lateral view of the geometrical structure of MoSi

2

4

(FeN) monolayer. The in-plane lattice constant (

a

) and thickness (

d

) of system are marked. The dashed rectangles denote the overlapping FeN

2

and MoN

2

layers, where the letters

T

and

H

represent the octahedral and trigonal prismatic coordinations of metal atoms, respectively. (b) A comparison of cohesive energies of the MoSi

2

4

(FeN) monolayer and experimentally synthesized Mo-based 2D materials. (c) The phonon dispersions and (d) AIMD simulation results of MoSi

2

4

(FeN) monolayer. For clarity, the average values of adjacent data in 1 ps are depicted as dotted lines in (d). The final configuration after the AIMD simulation is also displayed.

Fig.2 (a) The spin charge density and MC simulation result of the MoSi

2

4

(FeN) system, and (b) the atomic contributions of its MAE data. The spin-polarized band structures of MoSi

2

4

(FeN) monolayer by the (c) PBE and (d) HSE calculations. (e) The total and partial DOSs of MoSi

2

4

(FeN) monolayer, and (f) the orbital-resolved DOSs for the Fe

d

orbitals.

Fig.3 Model structures of the hydrogenated MoSi

2

4

(FeN)H monolayer with the H atoms on the Fe-side (a−e) and Mo-side (f−j) SiN surface. The octahedral (T) or trigonal-prismatic (H) coordinations for the metal atoms are marked for clarity. (k) The

E b

of different model structures. (l) The phonon dispersions and (m) AIMD results of the MoSi

2

4

(FeN)H monolayer with the most stable model 3 structure.

Fig.4 (a) The variations of magnetization and specific heat versus the temperature from the MC simulation on the MoSi

2

4

(FeN)H monolayer, and (b) the atomic contributions of MAE data in it. The spin charge density of MoSi

2

4

(FeN)H monolayer is also displayed in the inset with an isosurface of 0.05 e/Å³. (c) PBE and (d) HSE band structures of MoSi

2

4

(FeN)H monolayer. (e, f) The orbital-resolved spin down band structures for Fe and Mo atoms, respectively. Here, the blue, green, and purple dots represent the

d z 2

d x 2 − y 2

, and

d x y

orbitals.

Fig.5 (a) PBE+SOC and (b) HSE+SOC band structures of MoSi

2

4

(FeN)H monolayer. (c) The anomalous Hall conductance and (d) edge state of MoSi

2

4

(FeN)H monolayer. (e) The low-energy band structures without and with the SOC effect. The dots represent the data from the first-principles calculation and the lines stand for the result from the model Hamiltonian. (f) The berry curvature of MoSi

2

4

(FeN)H monolayer around the

Γ

point from the model Hamiltonian.

Fig.6 (a, b) The band structures of MoSi

2

4

(FeN)H monolayer under strains of

?

= −6%, −3%, 0%, 3% and 6% without and with SOC effect. (c) The corresponding anomalous Hall conductance of MoSi

2

4

(FeN)H monolayer under different strains. (d) The global band gap of system as a function of strain from the PBE+SOC calculations. (e, f) A comparison of orbital-resolved spin down band structures at the compressive strains of

?

= −4% and −6%, respectively. For clarity, only the orbitals related to the band inversion are displayed.

Fig.7 (a) The HSE band structure of WSi

2

4

(FeN) monolayer. (b) The HSE and (c) HSE+SOC band structures of WSi

2

4

(FeN)H system. (d) The corresponding edge state calculation on the WSi

2

4

(FeN)H monolayer.

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