Borophosphene: A potential anchoring material for lithium-sulfur batteries

Abstract Lithium-sulfur (Li S) batteries as a promising rechargeable battery have been a focus in research community of electrochemistry. However, one of the dominant obstacles inhibiting the development and application of Li S batteries is the “shuttle effect” of lithium polysulfides (LiPSs). In the present work, the first-principles calculations were performed to investigate two-dimensional (2D) borophosphene as a new potential anchoring material for Li S batteries. It was found that borophosphene is semimetallic with a Dirac cone, endowing it with excellent electrical conductance to expedite electron transport. In is of interest that, by combining the advantages of borophene and phosphorene, the planar and porous structure of borophosphene guarantees the strong binding and easy diffusion for LiPSs. It is significant that strain engineering can optimize the adsorption energy of high-order Li2Sn up to a moderate range to effectively suppress the shuttle effect by modifying the electronic properties of the anchoring materials and reduce the migration barrier to realize the rapid charge/discharge process for Li S batteries. It is therefore conclusive that borophosphene could be used as the potential anchoring material for Li S batteries.