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中国物理学会期刊

一维M6Q6(M=Mo,W;Q=S,Se,Te)纳米线的电声耦合超导机制研究

Electron-phonon coupling superconductivity in one-dimensional M6Q6 (M =Mo,W; Q=S, Se, Te) nanowires

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  • 一维过渡金属硫族化合物为研究低维量子现象提供了典型模型,然而以M6Q6(M=Mo,W;Q=S,Se,Te)为代表的一维材料体系超导特性仍缺乏系统性的报道。本工作基于第一性原理计算,系统分析了一维M6Q6纳米线的电子结构、晶格动力学及电子-声子耦合( Electron-PhononCoupling,EPC)特性。结果表明,该系列材料表现出显著的成分依赖性:含较轻硫族元素的化合物呈金属性,费米能级附近出现“平带-陡带”并存的色散特征;而含较重碲(Te)成分的纳米线则表现出半导体特性。计算进一步证明,所有金属性纳米线在动力学上稳定且具有超导性,预测的超导转变温度Tc介于0.1-3.6 K之间。值得注意的是,Mo6S6纳米线由于存在明显的Kohn反常及过渡金属低频振动主导的声子模式,导致显著的电子-声子耦合,其预测Tc可达3.6 K。M6Q6纳米线构成了一类结构稳定且具有超导性的低维材料体系,研究结果为设计高性能低维超导器件提供了新的理论依据与设计思路。

    One-dimensional (1D) transition metal chalcogenides (TMCs) have emerged as a unique frontier for exploring low-dimensional quantum phenomena and developing next-generation nanoscale devices. Among them, the M6Q6 family of nanowires is of particular interest due to its potential to host exotic states such as charge density waves and superconductivity. However, systematic theoretical understanding of the superconducting properties across the M6Q6 family remains limited. In this work, we perform a comprehensive first-principles investigation into the electronic structure, lattice dynamics, and electron-phonon coupling (EPC) of 1D M6Q6 (M = Mo, W; Q = S, Se, Te) nanowires to elucidate their physical properties and superconducting potential. Structural optimization reveals that the 1D nanowires are constructed from face-sharing M6 octahedral clusters encapsulated by chalcogen atoms, forming a rigid linear backbone. Our electronic structure analysis demonstrates a strong compositional dependence on the electronic ground state. The lighter chalcogenides (Q = S, Se) exhibit robust metallic behavior characterized by a high density of states (DOS) at the Fermi level (EF), ranging from 7.12 to 12.6 states/eV. A distinctive feature of these metallic wires is the presence of a "flat-steep" band dispersion near EF, originating from the hybridization of transition metal d-orbitals (specifically dz2 and dzx,zy) and chalcogen p-orbitals. In contrast, the Te-based nanowires (Mo6Te6 and W6Te6) are identified as semiconductors with narrow indirect band gaps of 0.32 eV and 0.05 eV, respectively, driven by the distinct orbital interactions of the heavier chalcogen. Phonon dispersion calculations confirm that all metallic nanowires are dynamically stable, showing no imaginary frequencies. Notably, the S-based nanowires exhibit a pronounced Kohn anomaly in the low-frequency optical branches (10-20 meV), indicating significant phonon softening induced by strong electron-phonon interactions. The EPC analysis reveals that superconductivity in these systems is primarily driven by low-energy vibrational modes associated with the transition metal atoms. Specifically, for the Mo6S6 nanowire, which shows the strongest coupling (λ = 0.56), approximately 75.4% of the total EPC contribution arises from Mo vibrations below 24.0 meV. Based on the calculated EPC parameters, we predict intrinsic superconductivity in all metallic M6Q6 nanowires, with Tc values ranging from 0.1 K to 3.6 K. The Mo6S6 nanowire stands out with the highest Tc of 3.6 K, attributed to the synergistic effect of the “flat-steep” band structure and the phonon softening associated with the Kohn anomaly. The heavier Se-based wires exhibit weaker coupling and consequently lower Tc values. These findings establish the 1D M6Q6 nanowires as a structurally stable and electronically tunable platform, offering significant promise for the engineering of high-performance low-dimensional superconducting devices.

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