Three-gap superconductivity with Tc above 80 K in hydrogenated 2D monolayer LiBC

Although the metallization of semiconductor bulk LiBC has been experimentally achieved, various flaws, including the strong lattice distortion, the uncontrollability of phase transition under pressure, usually appear. In this work, based on the first-principles calculations, we propose a new way of hydrogenation to realize metallization. Using the fully anisotropic Migdal-Eliashberg theory, we investigate the superconducting behaviors in the stable monolayers LiBCH and LiCBH, in which C and B atoms are hydrogenated, respectively. Our findings indicate that the monolayers possess the high Tc of 82.0 and 82.5 K, respectively, along with the interesting three-gap superconducting natures. The Fermi sheets showing the obvious three-region distribution characteristics and the abnormally strong electron-phonon coupling are responsible for the high-Tc three-gap superconductivity. Furthermore, the Tc can be dramatically boosted up to 120.0 K under 3.5% tensile strain. To a great extent, the high Tc is beyond the liquid nitrogen temperature (77 K), which is beneficial for the applications in future experiments. This study not only explores the superconducting properties of the monolayers LiBCH and LiCBH, but also offers practical insights into the search for high-Tc superconductors. Published by the American Physical Society 2024