Hexagonal borophene sandwiched between blue phosphorenes: a novel bonding heterostructure as an anchoring material for lithium-sulfur batteries

Abstract A novel 2D bonding heterostructure consisting of hexagonal borophene monolayer bonding with two blue phosphorene layers was designed theoretically, which possesses high stability, good conductivity and high in-plane stiffness. Subsequently, the heterostructure as an anchor material for lithium-sulfur (Li-S) batteries was investigated systematically by using density functional theory. Our results indicate that lithium polysulfides on the heterostructure have appropriate adsorption energies (0.60–2.68 eV) and moderate diffusion barriers (0.09–0.31 eV), which can suppress the “shuttle effect” and inhibit the agglomeration of lithium polysulfides. Therefore, the novel heterostructure can hold great promise as an anchoring material for Li-S batteries.