Research on Two-Dimensional Graphene/VS2/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs
In this paper,single-layer Graphene,single-layer VS2 and single-layer BN were synthesized into Graphene/VS2/BN van der Waals heterostructure by van der Waals interaction,and the feasibility of using it as anode electrode materi-al in li-ion batterys(LIBs)was studied by combining it with different amounts of lithium.Graphene/VS2/BN van der Waals three-layer heterostructure has a formation energy of-0.33 eV/Å2,which has strong stability and can be synthesized theoret-ically.At the same time,the in-plane stiffness of Graphene/VS2/BN van der waals heterostructure is also calculated,and the Young's modulus(Y)is 886.88 N/m,which is higher than that of single-layer VS2(82.5 N/m),and it has good mechanical properties.The adsorption energy(-5～-2 eV)of Li adsorbed on the surface and interface of Graphene/VS2/BN van der Waals three-layer heterostructure is much larger than that of the corresponding monolayer,which indicates that it has good adsorption performance for Li.When Li migrates at different surfaces and interfaces of Graphene/VS2/BN van der Waals three-layer heterostructure,the diffusion barrier is very small(0.3～0.6 eV),which is extremely beneficial to the battery rate performance.Our research shows that the Graphene/VS2/BN van der Waals three-layer heterostructure has a broad prospect in anode electrode materials of LIBs.
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