Prediction of π-electrons mediated high-temperature superconductivity in monolayer LiC12

Prediction and synthesis of two-dimensional high transition temperature (TC) superconductors is an area of extensive research. Based on calculations of the electronic structures and lattice dynamics, we predict that graphene-like layered monolayer LiC12is aπ-electrons mediated Bardeen-Cooper-Schrieffer-type superconductor. Monolayer LiC12is theoretically stable and expected to be synthesized experimentally. From the band structures and the phonon dispersion spectrum, it is found that the saddle point ofπ-bonding bands induces large density of states at the Fermi energy level. There is strongly coupled between the vibration mode in the in-plane direction of the lithium atoms and theπ-electrons of carbon atoms, which induces the high-TCsuperconductivity in LiC12. TheTCcan reach to 41 K under an applied 10% biaxial tensile strain based on the anisotropic Eliashberg equation. Our results show that monolayer LiC12is a good candidate asπ-electrons mediated electron-phonon coupling high-TCsuperconductor.