Abstract
Electronic structure, lattice dynamics, and electron-phonon coupling of Li-intercalated bilayer SnS2 are systematically investigated via first-principles density functional theory. The energetically stable configuration for Li-intercalated bilayer SnS2 is /AB/ stacking, which is different from /AA/ stacking for pristine bilayer. There is a charge transfer from Li to bilayer SnS2 and the change of the band structure after Li intercalation can be explained well by a rigid band model, suggesting that the intercalated Li atoms mainly play a role of charge reservoir. Our calculations show that the softening of acoustic phonon near K¯ high-symmetry point make a large contribution to electron-phonon interaction and the superconducting temperature Tc can achieve 14.0 K. Our study suggest that Li-intercalated SnS2, a potential material of lithium-ion battery, may meanwhile be a quasi two-dimensional superconductor.
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