Further, the Bader charge and charge density analysis prove that the intercalated Li atoms share their charge with both graphene and WS 2 layers, but the charge transfer to the latter was higher than that of the former. The heterostructure's metallic character was noticed to be enhanced significantly during lithiation. The heterostructure's electrochemical voltage profile demonstrates that this material outperforms many of the established anode materials in terms of voltage window. Finally, the estimated Li-diffusion barrier also suggests that the energy barrier for the migration of Li atoms within the heterostructure is relatively low. All these findings indicate that the WS 2 /graphene heterostructure can be a promising candidate for highperformance LIB anode materials.