MoS2/C3N heterostructure: A promising anode material for Lithium-ion batteries

With the emerging of diverse two-dimensional materials, more and more heterostructures composed of different two-dimensional materials are expected as potential candidates for anode materials of Lithium-ion Batteries. Notice that the bilayer MoS2/C3N and trilayer C3N/MoS2/C3N heterostructures exhibit excellent electrochemical performances, and have been systematically investigated as anode material for Li ion batteries via first principles calculations. The excellent structural stability and electrical conductivity of MoS2/C3N heterostructure provide a theoretical foundation as electrode materials. The diffusion barrier of Li ion is only 0.28 eV in the interlayer of MoS2/C3N heterostructure. Moreover, the theoretical storage capacity of Li ion is 742.86 mAh/g in bilayer MoS2/C3N heterostructure with the average open-circuit voltage of 0.17 V, and that of the trilayer C3N/MoS2/C3N heterostructure is 813.60 mAh/g. Therefore, our results indicate that the bilayer MoS2/C3N and trilayer C3N/MoS2/C3N heterostructures should be promising anode materials for Lithium-ion Batteries.