Dynamical stability and superconductivity of Li-intercalated bilayerMoS2: A first-principles prediction

Abstract

Using first-principles calculations, we find a dynamically stable structure of Li-intercalated bilayer ${\mathrm{MoS}}_{2}$, of which two monolayers are mirror images of each other. It is shown that the stable Li-intercalated bilayer ${\mathrm{MoS}}_{2}$ can become a BCS superconductor with superconducting transition temperature ${T}_{c}$ evaluated over 10 K. The partial charge transfer from Li atoms to inner S planes of two ${\mathrm{MoS}}_{2}$ 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.