Interaction between bilayer borophene and metal or inert substrates

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

“…On the theoretical aspect, abundant efforts have been devoted to find the stable atomic configurations and extraordinary properties of bilayer borophene. − Multiple boron bilayer sheets with different concentrations and distributions of pillars and hexagonal holes can effectively balance the excess electrons and are predicted to be stable under dynamic and thermal conditions, in which the lowest formation energy is only 0.35 eV/atom and much smaller than that of 0.50 eV/atom in its g 1/8 -sheet monolayer counterpart . The effect of substrates on bilayer borophene cannot be ignored when determining the stacking styles and the electronic properties. − The inert substrates of hexagonal boron nitride, MoS 2 and metal Al(111) with tiny tunneling barrier at the interface of the borophene–substrate systems have been predicted and are advantageous to the efficiency of carrier injection . More interestingly, a novel topological state semimetal against the impurities is found in bilayer borophene, and the robust metallic is unaffected by the change of symmetry .…”

“…51−53 The inert substrates of hexagonal boron nitride, MoS 2 and metal Al(111) with tiny tunneling barrier at the interface of the borophene−substrate systems have been predicted and are advantageous to the efficiency of carrier injection. 54 More interestingly, a novel topological state semimetal against the impurities is found in bilayer borophene, and the robust metallic is unaffected by the change of symmetry. 55 Such morphological stability and stubborn metallic character of the bilayer borophene render its prospective applications in electrode materials of LIBs with high storage ability and superb conductivity.…”

Structural Characterization of Boron Sheets beyond the Monolayer and Implication for Experimental Synthesis and Identification

“…Borophene, a novel 2D material with rich polymorphism and anisotropic metallic behavior, holds great promise for energy storage of ion batteries, − lithium–sulfur batteries, − and energy conversion of electrochemical catalysis, − and the performance is comparable to other common 2D materials. , The successful synthesis of monolayer borophene and the identification of atomic structures in experiments are inseparable from the above characterization methods. ,, After that, boron sheets beyond monolayer with higher stability and superior antioxidation are predicted in theory, which can be attributed to the formation of pillars and strong coupling strength between interlayers. − In addition, 3D-boron clusters intercalated into layered hydroxides could be utilized in superacid storage and dynamical disordering in MgB 2 materials in hydrogen storage performance . It is worth noting that recent experiments successfully fabricated quasi-freestanding bilayer borophene on Ag(111) and Cu(111) surfaces, and the metallicity is preserved. , In addition, the vibrational modes of bilayer borophene on the Ag(111) substrate found coupling interactions between boron sheets and substrate in visible and IR regions, and the strongest vibration occurred at the interlayer chemical bonds of boron atoms, further proposing the huge potential in optoelectronic devices.…”