Storage of Na in 2D SnS for Na ion batteries: a DFT prediction

Abstract

The high demand for renewable and clean energy has driven the exploration of advanced energy storage systems. Sodium-ion batteries (SIBs) are considered to be potential substitutes for Li-ion batteries (LIBs) because they are manufactured from raw materials that are cheap, less toxic, and abundantly available. Recent developments have demonstrated that two-dimensional (2D) materials have gained increasing interest as electrode candidates for efficient SIBs because of their enormous surface area and sufficient accommodating sites for the storage of Na ions. Herein, we explore the binding and diffusion mechanisms of Na on a 2D SnS sheet using density functional theory (DFT). The outcomes reveal that Na has a strong binding strength with SnS as well as charge transfer from Na to SnS, which affirms an excellent electrochemical performance. A transition from semiconducting (1.4 eV band gap) to metallic has been noted in the electronic structure after loading a minor amount of Na. In addition, a low open-circuit voltage (OCV) of 0.87 V and a high storage capacity of 357 mA h g⁻¹ show the suitability of the SnS monolayer for SIBs. In addition, the low activation barrier for Na migration (0.13 eV) is attractive for a fast sodiation/desodiation process. Henceforth, these encouraging outcomes suggest the application of the SnS sheet as an excellent anode for next-generation SIBs.