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

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-05-20 DOI:10.1140/epjb/s10051-025-00951-0

Jia-Ying Chen, Si-Lie Fu, Chun-An Wang, Yu-Lin Chen, Jing-Hua Wang, Rong-Rong Deng, Ya-Peng Xie, Xue-Lian Gao, Xian-Qiu Wu

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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 (T_c) of Li–WSH is 37.5 K with the EPC constant λ 2.23. The T_c 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

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锂修饰水分子单层超导性的第一性原理计算

在第一性原理计算中，我们构造了一个锂修饰的单层水凝胶（Li-WSH）。然后我们研究了电子结构、声子色散、电子-声子耦合和超导性能。结果表明，锂原子在电子结构和EPC中起着重要的作用。Li原子的引入改变了电子结构，导致更多的能带穿过费米能级，并使能带更平坦，从而导致费米能级附近的态密度很大。此外，在W和Li原子的振动模式中，强EPC占主导地位。由于Li原子质量小，易于与其他原子发生振动杂化，进一步增强了EPC。根据Migdal-Eliashberg理论，计算出Li-WSH的临界温度（Tc）为37.5 K， EPC常数λ 2.23。Tc高于已有报道的ws2基材料。我们的研究为二维超导提供了新的指导，也有利于进一步研究ws2基材料的超导性。图形抽象

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