Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties

Lei Wang, Yongpeng Shi, Mingfeng Liu, Ao Zhang, Yi-Lun Hong, Ronghan Li, Qiang Gao, Mingxing Chen (), Wencai Ren, Hui-Ming Cheng, Yiyi Li and Xing-Qiu Chen ()
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Lei Wang: Institute of Metal Research, Chinese Academy of Sciences
Yongpeng Shi: Institute of Metal Research, Chinese Academy of Sciences
Mingfeng Liu: Institute of Metal Research, Chinese Academy of Sciences
Ao Zhang: Hunan Normal University
Yi-Lun Hong: Institute of Metal Research, Chinese Academy of Sciences
Ronghan Li: Institute of Metal Research, Chinese Academy of Sciences
Qiang Gao: Institute of Metal Research, Chinese Academy of Sciences
Mingxing Chen: Hunan Normal University
Wencai Ren: Institute of Metal Research, Chinese Academy of Sciences
Hui-Ming Cheng: Institute of Metal Research, Chinese Academy of Sciences
Yiyi Li: Institute of Metal Research, Chinese Academy of Sciences
Xing-Qiu Chen: Institute of Metal Research, Chinese Academy of Sciences

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract The search for new two-dimensional monolayers with diverse electronic properties has attracted growing interest in recent years. Here, we present an approach to construct MA2Z4 monolayers with a septuple-atomic-layer structure, that is, intercalating a MoS2-type monolayer MZ2 into an InSe-type monolayer A2Z2. We illustrate this unique strategy by means of first-principles calculations, which not only reproduce the structures of MoSi2N4 and MnBi2Te4 that were already experimentally synthesized, but also predict 72 compounds that are thermodynamically and dynamically stable. Such an intercalated architecture significantly reconstructs the band structures of the constituents MZ2 and A2Z2, leading to diverse electronic properties for MA2Z4, which can be classified according to the total number of valence electrons. The systems with 32 and 34 valence electrons are mostly semiconductors. Whereas, those with 33 valence electrons can be nonmagnetic metals or ferromagnetic semiconductors. In particular, we find that, among the predicted compounds, (Ca,Sr)Ga2Te4 are topologically nontrivial by both the standard density functional theory and hybrid functional calculations. While VSi2P4 is a ferromagnetic semiconductor and TaSi2N4 is a type-I Ising superconductor. Moreover, WSi2P4 is a direct gap semiconductor with peculiar spin-valley properties, which are robust against interlayer interactions. Our study thus provides an effective way of designing septuple-atomic-layer MA2Z4 with unusual electronic properties to draw immediate experimental interest.

Date: 2021
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DOI: 10.1038/s41467-021-22324-8

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