Bilayer Kagome Borophene with Multiple van Hove Singularities

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) sigma-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 1340000 m/s. 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

Controllable optical and magneto-optical properties of magnetic CrI3 nanoribbons

A monolayer of CrI3 has an amazing ferromagnetic ground-state. In this work, we calculate band structures and magnetic moments of tensile-strained and bent zigzag CrI3 nanoribbons with density functional theory. The edge iodine atoms form flat low-lying conduction bands and couple with chromium atoms ferromagnetically, while the non-edge iodine atoms weakly couple antiferromagnetically. CrI3 nanoribbons have a nearly equal preference for the out-of-plane and in-plane magnetic moment configurations, slightly favoring the in-plane one. We also calculate optical absorption with many-body perturbation GW-BSE (Bethe-Salpeter equation) and investigate magneto-optical properties, including magnetic dichroism, Faraday and magneto-optical Kerr effects. The low-energy dark excitons are mainly from transitions between electrons and holes with unlike spins and are non-Frenkel-like, while the bright excitons have mixed spin configurations. Tensile strains and bending manifestly modulate the absorption spectra and magneto-optical properties of CrI3 nanoribbons within a technologically important photon energy-range of ~1.0-2.0 eV, suggesting a potential application in tunable magnetic optoelectronics.Comment: 17 pages, 5 figure