Theoretical Prediction of Superconductivity in Boron Kagome Monolayer:MB3(M=Be,Ca,Sr) and the Hydrogenated CaB3

Using first-principles calculations, we predict a new type of two-dimensional(2D) boride MB₃(M = Be,Ca, Sr), constituted by boron kagome monolayer and the metal atoms adsorbed above the center of the boron hexagons. The band structures show that the three MB₃ compounds are metallic, thus the possible phononmediated superconductivity is explored. Based on the Eliashberg equation, for BeB₃, CaB₃, and SrB₃, the calculated electron–phonon coupli...