Dynamical stability and superconductivity of Li-intercalated bilayer MoS2: A first-principles prediction
G. Q. Huang, Z. W. Xing, D. Y. Xing
DOI 10.1103/PhysRevB.93.104511 · Physical Review B
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Abstract
Using first-principles calculations, we find a dynamically stable structure of Li-intercalated bilayer MoS2, of which two monolayers are mirror images of each other. It is shown that the stable Li-intercalated bilayer MoS2 can become a BCS superconductor with superconducting transition temperature Tc evaluated over 10 K. The partial charge transfer from Li atoms to inner S planes of two MoS2 monolayers leads to a semiconductor-metal transition and an ionic interlayer interaction so as to increase the screening effect within the layers, soften phonon modes, and enhance electron-phonon couplings. Our finding suggests further experimental efforts directed toward an understanding of quasi-two-dimensional superconductivity.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li0.5MoS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10.2 | Pressure not reported | unknown |
| Na-MoS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 1.3 | Pressure not reported | unknown |
| K-MoS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 4.5 | Pressure not reported | unknown |
| MoS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11.5 | 120 GPa | unknown |
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