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

Abstract

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 phonon-mediated superconductivity is explored. Based on the Eliashberg equation, for BeB3, CaB3, and SrB3, the calculated electron–phonon coupling constants λ are 0.46, 1.09, and 1.33, and the corresponding superconducting transition temperatures T c are 3.2, 22.4, and 20.9 K, respectively. To explore superconductivity with higher transition temperature, hydrogenation and charge doping are further considered. The hydrogenated CaB3, i.e., HCaB3, is stable, with the enhanced λ of 1.39 and a higher T c of 39.3 K. Moreover, with further hole doping at the concentration of 5.8 × 1011 hole/cm2, the T c of HCaB3 can be further increased to 44.2 K, exceeding the McMillan limit. The predicted MB3 and HCaB3 provide new platforms for investigating 2D superconductivity in boron kagome lattice since superconductivity based on monolayer boron kagome lattice has not been studied before.