https://doi.org/10.1140/epjb/s10051-025-00951-0
Regular Article - Solid State and Materials
First-principles calculations of superconductivity in Li-decorated WSH monolayer
1
Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics, South China Normal University, 510006, Guangzhou, China
2
Guangdong-Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University, 510006, Guangzhou, China
3
School of Cyber Security, Guangdong Polytechnic Normal University, 510665, Guangzhou, China
4
School of Physics, South China Normal University, 510006, Guangzhou, China
Received:
18
March
2025
Accepted:
6
May
2025
Published online:
20
May
2025
Within first-principles calculations, we construct an Li-decorated WSH monolayer (Li–WSH). Then we investigate the electronic structure, phonon dispersion, electron–phonon coupling (EPC) and superconducting property. The results show that Li atoms play a significant role in electronic structure and EPC. The introduction of Li atoms changes the electronic structure, leading to more bands crossing the Fermi level and making the bands flatter, which results in a large density of states near the Fermi level. Additionally, the strong EPC is dominant in the vibrational modes of the W and Li atoms. Due to the small mass of Li atoms, it is easy to vibrationally hybridize with other atoms, which further enhances the EPC. Based on Migdal–Eliashberg theory, the calculations predict that the critical temperature (Tc) of Li–WSH is 37.5 K with the EPC constant λ 2.23. The Tc is higher than that of reported WS2-based materials. Our research provides new guidance for two-dimensional superconductivity and is also beneficial to further theoretical study of superconductivity in WS2-based materials.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
