{"title":"锂修饰水分子单层超导性的第一性原理计算","authors":"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","doi":"10.1140/epjb/s10051-025-00951-0","DOIUrl":null,"url":null,"abstract":"<div><p>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 (<i>T</i><sub>c</sub>) of Li–WSH is 37.5 K with the EPC constant <i>λ</i> 2.23. The <i>T</i><sub>c</sub> is higher than that of reported WS<sub>2</sub>-based materials. Our research provides new guidance for two-dimensional superconductivity and is also beneficial to further theoretical study of superconductivity in WS<sub>2</sub>-based materials.</p><h3>Graphical abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles calculations of superconductivity in Li-decorated WSH monolayer\",\"authors\":\"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\",\"doi\":\"10.1140/epjb/s10051-025-00951-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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 (<i>T</i><sub>c</sub>) of Li–WSH is 37.5 K with the EPC constant <i>λ</i> 2.23. The <i>T</i><sub>c</sub> is higher than that of reported WS<sub>2</sub>-based materials. Our research provides new guidance for two-dimensional superconductivity and is also beneficial to further theoretical study of superconductivity in WS<sub>2</sub>-based materials.</p><h3>Graphical abstract</h3>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":787,\"journal\":{\"name\":\"The European Physical Journal B\",\"volume\":\"98 5\",\"pages\":\"\"},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2025-05-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The European Physical Journal B\",\"FirstCategoryId\":\"4\",\"ListUrlMain\":\"https://link.springer.com/article/10.1140/epjb/s10051-025-00951-0\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal B","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjb/s10051-025-00951-0","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
First-principles calculations of superconductivity in Li-decorated WSH monolayer
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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