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Ab initio investigation of charge density wave and superconductivity in two-dimensional Janus 2 H / 1 T -MoSH monolayers

2023; American Physical Society; Volume: 107; Issue: 6 Linguagem: Inglês

10.1103/physrevb.107.064508

2469-9977

Ruiqi Ku, Yan Luo, Jianguo Si, Songyuan Zhu, Bao‐Tian Wang, Yadong Wei, Kaijuan Pang, Weiqi Li, Liujiang Zhou,

Boron and Carbon Nanomaterials Research

Janus structures with the breaking of out-of-plane mirror symmetry have gained intensive attention. Here, on the basis of first principles, we not only investigate the recently discovered Janus 2H-MoSH monolayer [ACS Nano 15, 20319 (2021)], but also report the global minimum structure of a Janus 1T-MoSH monolayer. Meanwhile, 2H-MoSH monolayer can easily transform into the 1T phase, overcoming a relatively small barrier of 0.13 eV. Intriguingly, Janus 1T-MoSH is a charge-density wave (CDW) material and its CDW order can be regulated via external strains. When Janus 1T-MoSH is subjected to 3% compressive strain, its CDW is completely suppressed and a superconducting state with a superconducting transition temperature $\mathit{T}{}_{c}$ of 25.15 K emerges. Moreover, Janus 2H-MoSH monolayer is an intrinsic superconductor with a $\mathit{T}{}_{c}$ of $\ensuremath{\sim}26.81$ K and its $\mathit{T}{}_{c}$ can be enhanced up to 36.69 K under a 1% tensile strain. Our work provides more in-depth insights for superconducting and CDW in low-dimensional transition metal dichalcogenides and related Janus systems.