Electron-phonon coupling and superconductivity in Li-intercalated layered borocarbide compounds

We explore the electron-phonon coupling and possible superconductivity in Li-intercalated borocarbide materials using precise Wannier interpolation-based first-principles technique. We find a T-c of 36.8 K for the previously suggested superconductor Li2B3C, however, we also propose another material Li4B5C3 with an estimated T-c of 16.8 K. Replacing BC layers with BC3 in Li2B3C allows the pi electronic states to be dominant at the Fermi level for Li4B5C3. We analyze wave-vector-resolved electron-phonon coupling parameters and suggest that Li4B5C3 may be more suitable for experimental fabrication than Li2B3C.