WS2-Graphene van der Waals Heterostructure as Promising Anode Material for Lithium-Ion Batteries: First Principles Approach

Herein, we report the results of density functional theory (DFT) calculations on van der Waals (VdW) heterostructure formed by vertically stacking single-layers of tungsten disulfide and graphene (WS2/graphene) for employing them in Lithium-ion batteries (LIBs) as an anode material. The electronic properties of the heterostructure reveal that the graphene layer helps to improve the electronic conductivity of this hybrid system. Indeed, the charge transfer from Li to WS2/graphene heterostructure further improves their metallic character. Moreover, the Li binding energy in this heterostructure was higher than that of Li-metal's cohesive energy, which indicates the possibility of Li-dendrite formation in this WS2/graphene electrode is low. The effect of heteroatoms such B and N doping on graphene layer of the heterostructure on Li-adsorption ability also explored here. The results revealed that B-doping improves the Li-adsorption energy. Interestingly, the calculated open-circuit voltage (OCV) and Li-diffusion barrier also favor that this heterostructure can act as a potential candidate for LIB anode applications.