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Enhanced Tc in transition-metal-embedded B2C2 and B2P2 monolayers: A route to tunable two-dimensional superconductors via atomic and stacking design

文献类型：期刊论文

作者Liu, Zheng-Wei1; Wu, Shan- Shan1; Yang, Chuan-Lu1,4; Li, Xiaohu2,3,4; Liu, Yuliang1; Zhao, Wenkai1; Gao, Feng5
刊名PHYSICAL REVIEW B
出版日期2025-12-01
卷号112期号:21页码:214512
ISSN号2469-9950
DOI10.1103/nx9x-nqyj
产权排序2
英文摘要The superconducting behavior of transition-metal-embedded hexagonal boron-carbon (B2C2) and boron-phosphorus (B2P2) monolayers is systematically explored in both face-to-back (FB) and face-to-face (FF) stacking configurations. Embedding 3d and 4d transition metals into B2C2 and B2P2 frameworks induces robust metallicity, enabling superconductivity in these two-dimensional systems. Structural, dynamic, and energy stability are confirmed via formation energy analysis, phonon dispersion calculations, and ab initio molecular dynamics simulations, revealing several dynamically stable and nonmagnetic metallic phases: six MBC (M = Sc, V, Y, Zr, Nb, Mo), seven FF-MB2C2, five FB-MB2P2, and eight FF-MB2P2 structures. By combining electron-phonon coupling analysis with the McMillan-Allen-Dynes formula and anisotropic Migdal-Eliashberg equations, we predict superconducting transition temperatures (Tc) of up to 71.0 K for FF-CuB2C2-featuring a distinct two-gap signature-and 31.5 K for MoBC with a single-gap profile, attributed to sigma-bonding states and van Hove singularities, respectively. In comparison, B2P2-based systems show lower Tc values up to 27.1 K (e.g., FF-ZrB2P2), attributed to weaker bonding interactions. A comprehensive comparison of atomic composition (C vs P) and stacking geometry highlights the critical role of covalency and electronic topology in governing superconducting properties, offering valuable guidance for the design of high-Tc two-dimensional superconductors.
WOS关键词DENSITY ; TEMPERATURE
资助项目National Natural Science Foundation of China[12374232] ; National Natural Science Foundation of China[12473025] ; Xinjiang Tianchi Talent Program (2023)
WOS研究方向Materials Science ; Physics
语种英语
WOS记录号WOS:001642465000003
出版者AMER PHYSICAL SOC
资助机构National Natural Science Foundation of China ; Xinjiang Tianchi Talent Program (2023)
源URL[http://ir.xao.ac.cn/handle/45760611-7/8432]  
专题天体化学研究团组
通讯作者Yang, Chuan-Lu
作者单位1.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
2.Xinjiang Key Lab Radio Astrophys, Urumqi 830011, Xinjiang, Peoples R China
3.Chinese Acad Sci, Key Lab Radio Astron & Technol, Beijing 100101, Peoples R China
4.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
5.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA USA
推荐引用方式
GB/T 7714		 Liu, Zheng-Wei,Wu, Shan- Shan,Yang, Chuan-Lu,et al. Enhanced Tc in transition-metal-embedded B2C2 and B2P2 monolayers: A route to tunable two-dimensional superconductors via atomic and stacking design[J]. PHYSICAL REVIEW B,2025,112(21):214512.
APA Liu, Zheng-Wei.,Wu, Shan- Shan.,Yang, Chuan-Lu.,Li, Xiaohu.,Liu, Yuliang.,...&Gao, Feng.(2025).Enhanced Tc in transition-metal-embedded B2C2 and B2P2 monolayers: A route to tunable two-dimensional superconductors via atomic and stacking design.PHYSICAL REVIEW B,112(21),214512.
MLA Liu, Zheng-Wei,et al."Enhanced Tc in transition-metal-embedded B2C2 and B2P2 monolayers: A route to tunable two-dimensional superconductors via atomic and stacking design".PHYSICAL REVIEW B 112.21(2025):214512.

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来源：新疆天文台

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