Single-Layer Clathrane: A Potential Superconducting Two-Dimensional Hydrogenated Metal Borocarbide

IF 9.1 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Nano Letters Pub Date : 2025-10-06 DOI:10.1021/acs.nanolett.5c04166

Xiaoyu Wang, Warren E. Pickett, Matthew N. Julian, Rohit P. Prasankumar, Eva Zurek

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Abstract

We propose a new family of two-dimensional (2D) metal borocarbide clathrane superconductors derived from three-dimensional (3D) MM′B₆C₆ clathrates. First-principles calculations reveal that hydrogen passivation and surface metal decoration stabilize the M₂M′B₈C₈H₈ monolayers. These 2D systems exhibit tunable superconductivity governed by hole concentration, structural anisotropy, and electron–phonon coupling. We find that in-plane anisotropy competes with superconductivity, reducing T_c despite favorable doping. Biaxial strain mitigates this anisotropy, enhances Fermi surface nesting, and increases T_c by an average of 15.5 K. For example, the T_c of Sr₃B₈C₈H₈ is predicted to increase from 11.3 to 22.2 K with strain engineering. These findings identify 2D clathranes as promising, strain-tunable superconductors and highlight design principles for optimizing low-dimensional superconducting materials.

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单层笼烷：一种潜在的超导二维氢化金属硼碳化物

我们提出了一种新的二维（2D）金属硼碳化物笼形超导体，源自三维（3D） MM 'B6C6笼形物。第一性原理计算表明，氢钝化和表面金属修饰使M2M 'B8C8H8单层膜稳定。这些二维系统表现出由空穴浓度、结构各向异性和电子-声子耦合控制的可调谐超导性。我们发现面内各向异性与超导性相竞争，尽管有利的掺杂也降低了Tc。双轴应变减轻了这种各向异性，增强了费米表面嵌套，并使Tc平均增加了15.5 K。以Sr3B8C8H8为例，通过应变工程预测其Tc从11.3 K增加到22.2 K。这些发现确定了二维笼烷是有前途的、应变可调的超导体，并强调了优化低维超导材料的设计原则。

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

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