First-Principles Study of Blue Phosphorene and Graphene Intralayer Heterostructure as Anode Materials for Rechargeable Li-Ion Batteries

There is an ideal desire to develop the high-performance anodes materials for Liion batteries (LIBs), which requires not only high stability and reversibility, but also rapid charging/discharging rate. In this work, we built a blue phosphorene-graphene (BlueP-G) intralayer heterostructure by connecting BlueP and graphene monolayers at zigzag edges with covalent bonds. Based on the density functional theory simulation, the electronic structure of the heterostructure, Li adsorption and Li diffusion on heterostructure were systematically investigated. Compared with the pristine BlueP, the existence of graphene layer increases the overall conductivity of BlueP-G intralayer heterostructure. The significantly enhanced adsorption energy indicates the Li deposition on anode surface is energetically favored. The fast diffusion of Li with energy barrier as low as 0.02–0.09 eV indicates the growth of Li dendrite could be suppressed and the stability and reversibility of the battery will be increased. With a combination of increased conductivity of electronic charge, excellent Li adsorption and Li mobility on surface, BlueP-G intralayer heterostructure with zigzag interface is quite promising in the application of anode material for Li-ion batteries.