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Combining crystal structure search and first-principles calculations, wereport a series of two-dimensional (2D) metal borides including orthorhombic(ort-) MB6 (M=Mg, Ca) and hexagonal (hex-) MB6 (M=Mg, Ca, Sc, Ti, Sr, Y). Then,we investigate their geometrical structures, bonding properties, electronicstructures, mechanical properties, phonon dispersions, thermal stability,dynamic stability, electron-phonon coupling (EPC), superconducting propertiesand so on. Our ab initio molecular dynamics simulation results show that theseMB6 can maintain their original configurations up to 700/1000 K, indicatingtheir excellent thermal stability. All their elastic constants satisfy the Bornmechanically stable criteria and no visible imaginary frequencies are observedin their phonon dispersions. The EPC results show that these 2D MB6 are allintrinsic phonon-mediated superconductors with the superconducting transitiontemperature (Tc??) in the range of 2.2-21.3 K. Among them, the highest Tc (21.3K) appears in hex-CaB6, whose EPC constant () is 0.94. By applyingtensile/compressive strains on ort-/hex-CaB6, we find that the compressivestrain can obviously soften the acoustic phonon branch and enhance the EPC aswell as Tc. The Tc of the hex-CaB6 can be increased from 21.3 K to 28 K undercompressive strain of 3%. These findings enrich the database of 2Dsuperconductors and should stimulate experimental synthesizing andcharacterizing of 2D superconducting metal borides.

Electron-phonon coupling superconductivity in 2D orthorhombic MB6 (M=Mg, Ca) and hexagonal MB6 (M=Mg, Ca, Sc, Ti, Sr, Y)