Janus MoSSe/C3N heterostructures: A flexible anode for lithium/sodium-ion batteries

We systemic investigated the electrochemical properties of MoSSe/C 3 N heterostructures by utilizing first-principle calculations. MoSSe/C 3 N heterostructures exhibit geometry stability and always maintain metallic properties with high mechanical characteristics. The lowest Li diffusion barriers are both 0.28 eV on Se side of SMoSe/C 3 N and SeMoS/C 3 N system. Meanwhile, the lowest diffusion barriers of Na are (0.17 eV and 0.14 eV), apparently lower than that of Li. Moreover, multilayer Li/Na adsorption with stable configuration could be obtained. In particular, the higher diffusion coefficient and lower diffusion barriers indicate that fast charge and discharge performance could be achieved. The open circuit voltage of Li/Na ions on MoSSe/C 3 N heterostructures is 0.17 or 0.18 V. Therefore, MoSSe/C 3 N heterostructures should be promising candidates as anode material of lithium-ion batteries, especially for sodium-ion batteries. • MoSSe/C 3 N heterostructures serving as anode of LIBs/NIBs are performed. • MoSSe/C 3 N heterostructures improve the electrical conductivity and mechanical property of the material. • Multiple Li/Na ions could be stably adsorbed on MoSSe/C 3 N heterostructures with structural stability. • The heterostructures reduce the Li/Na diffusion barrier as well as improve diffusion coefficient across MoSSe/C 3 N. • The open circuit voltage of Li/Na ions on MoSSe/C 3 N heterostructures are observed to be 0.17/0.18 V.