Bilayer Kagome Borophene with Multiple van Hove Singularities

Abstract

The appearance of van Hove singularities near the Fermi level leads to prominent phenomena, including superconductivity, charge density wave, and ferromagnetism. Here a bilayer Kagome lattice with multiple van Hove singularities is designed and a novel borophene with such lattice (BK‐borophene) is proposed by the first‐principles calculations. BK‐borophene, which is formed via three‐center two‐electron (3c–2e) σ‐type bonds, is predicted to be energetically, dynamically, thermodynamically, and mechanically stable. The electronic structure hosts both conventional and high‐order van Hove singularities in one band. The conventional van Hove singularity resulting from the horse saddle is 0.065 eV lower than the Fermi level, while the high‐order one resulting from the monkey saddle is 0.385 eV below the Fermi level. Both the singularities lead to the divergence of electronic density of states. Besides, the high‐order singularity is just intersected to a Dirac‐like cone, where the Fermi velocity can reach 1.34 × 106 m s−1. The interaction between the two Kagome lattices is critical for the appearance of high‐order van Hove singularities. The novel bilayer Kagome borophene with rich and intriguing electronic structure offers an unprecedented platform for studying correlation phenomena in quantum material systems and beyond.