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

We systemic investigated the electrochemical properties of MoSSe/C3N heterostructures by utilizing firstprinciple calculations. MoSSe/C3N 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/C3N and SeMoS/C3N 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/C3N heterostructures is 0.17 or 0.18 V. Therefore, MoSSe/C3N heterostructures should be promising candidates as anode material of lithium-ion batteries, especially for sodium-ion batteries.

Automated summary

We systematically investigated the electrochemical properties of MoSSe/C3N heterostructures using first-principle calculations. The results showed that these heterostructures exhibit stable geometry and metallic properties with high mechanical characteristics. They also have low ion diffusion barriers and high diffusion coefficients, indicating excellent charge and discharge performance. Therefore, MoSSe/C3N heterostructures could be promising candidates as anode materials for both lithium-ion batteries and sodium-ion batteries.