First-principles calculations of superconductivity in Li-decorated WSH monolayer

Jia-Ying Chen, Si-Lie Fu (), Chun-An Wang, Yu-Lin Chen, Jing-Hua Wang, Rong-Rong Deng, Ya-Peng Xie, Xue-Lian Gao and Xian-Qiu Wu
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Jia-Ying Chen: South China Normal University
Si-Lie Fu: South China Normal University
Chun-An Wang: Guangdong Polytechnic Normal University
Yu-Lin Chen: South China Normal University
Jing-Hua Wang: South China Normal University
Rong-Rong Deng: South China Normal University
Ya-Peng Xie: South China Normal University
Xue-Lian Gao: South China Normal University
Xian-Qiu Wu: South China Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 5, 1-7

Abstract: Abstract 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. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00951-0

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