Hydrogen functionalization and strain tuning of superconductivity and charge density waves in MXene-derived chalcogenide monolayers
文献类型：期刊论文
| 作者 | Liu, Zheng-Wei3; Yang, Chuan-Lu2,3; Li, Xiaohu1,2,5; Liu, Yuliang3; Zhao, Wenkai3; Gao, Feng4 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY C
 |
| 出版日期 | 2026-01-13 |
| 卷号 | 14期号:10页码:4141-4150 |
| ISSN号 | 2050-7526 |
| DOI | 10.1039/d5tc03843j |
| 产权排序 | 2 |
| 英文摘要 | Two-dimensional MXene-derived chalcogenides offer a versatile platform for tailoring quantum states. Using first-principles calculations, we investigate the M2S (M = 3d, 4d) monolayers and their hydrogen-functionalized derivatives to enhance superconductivity and explore competing charge density waves (CDW). Pristine phases exhibit modest superconducting transition temperatures (Tc), but full hydrogenation induces three distinct adsorption geometries (alpha, beta, gamma), significantly boosting Tc. Within the McMillan-Allen-Dynes framework, beta-Ru2SH2 and beta-Tc2SH2 show promise, while fully anisotropic Migdal-Eliashberg calculations predict Tc values of 20-47.75 K, reaching 51 K in gamma-Ru2SH2 under 1% compressive strain. Notably, gamma-Tc2SH2 and alpha-Ru2SH2 exhibit CDW instabilities driven by strong electron-phonon coupling, distinct from conventional Fermi surface nesting. These findings highlight hydrogen functionalization and strain as powerful strategies for designing high-Tc superconductors with coexisting quantum orders in MXene-derived systems. While Tc values depend on computational approximations, the robust trends and interplay of CDW and superconductivity offer actionable insights for experimental synthesis and exploration of novel quantum materials. |
| 资助项目 | National Natural Science Foundation of China[12374232] ; National Natural Science Foundation of China[12473025] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001666092000001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/8508]  |
| 专题 | 天体化学研究团组 |
| 通讯作者 | Yang, Chuan-Lu |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Radio Astron & Technol, Beijing 100101, Peoples R China 2.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 3.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 4.Southern Univ & A&M Coll, Dept Phys, Baton Rouge, LA 70813 USA 5.Xinjiang Key Lab Radio Astrophys, Urumqi 830011, Xinjiang, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Zheng-Wei,Yang, Chuan-Lu,Li, Xiaohu,et al. Hydrogen functionalization and strain tuning of superconductivity and charge density waves in MXene-derived chalcogenide monolayers[J]. JOURNAL OF MATERIALS CHEMISTRY C,2026,14(10):4141-4150. |
| APA | Liu, Zheng-Wei,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,Zhao, Wenkai,&Gao, Feng.(2026).Hydrogen functionalization and strain tuning of superconductivity and charge density waves in MXene-derived chalcogenide monolayers.JOURNAL OF MATERIALS CHEMISTRY C,14(10),4141-4150. |
| MLA | Liu, Zheng-Wei,et al."Hydrogen functionalization and strain tuning of superconductivity and charge density waves in MXene-derived chalcogenide monolayers".JOURNAL OF MATERIALS CHEMISTRY C 14.10(2026):4141-4150. |
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来源：新疆天文台
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