MSene: A new large family of two-dimensional transition metal sulfide with MXene structure

Abstract

In this work, we theoretically report a new large family of two-dimensional (2D) transition metal sulfides $M$${}_2$S with MXene structure in 2H and 1T phases, which we name as MSene. Twenty-four out of fifty-eight MSenes are proved to be stable. Notably, this family includes twelve superconducting (SC) materials, seven SC topological metals (SCTMs), four charge density wave (CDW) materials, and five magnetic materials including one ferromagnetic (FM) and four antiferromagnetic (AFM) materials. For example, 2H-Mo${}_2$S is a SCTM which exhibits SC critical temperature ($T_c$) of 10.2 K and nontrivial topological properties; 1T-Hf${}_2$S is a CDW material with the CDW originating from electron-phonon coupling. The CDW can be suppressed by compressive strain, leading to the emergence of superconductivity; 2H-Cr${}_2$S and 1T-Mn${}_2$S show FM and AFM properties, respectively. Thus, the new large family we predicted shows rich physical properties and significantly expands the repertoire of 2D materials. It serves as a novel platform for investigating the competition or coexistence of multiple orders such as SC, CDW, FM, AFM and topological orders in 2D materials.

6 pages, 5 figures

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