Two-Dimensional Hybrid Composites of SnS2 with Graphene and Graphene Oxide for Improving Sodium Storage: A First-Principles Study

Among the recent achievements of sodium-ion battery (SIB) electrode materials, hybridization of two-dimensional (2D) materials is one of the most interesting appointments. In this work, we propose to use the 2D hybrid composites of SnS2 with graphene or graphene oxide (GO) layers as the SIB anode, based on the first-principles calculations of their atomic structures, sodium intercalation energetics, and electronic properties. The calculations reveal that a graphene or GO film can effectively support not only the stable formation of a heterointerface with the SnS2 layer but also the easy intercalation of a sodium atom with low migration energy and acceptable low volume change. The electronic charge-density differences and the local density of states indicate that the electrons are transferred from the graphene or GO layer to the SnS2 layer, facilitating the formation of a heterointerface and improving the electronic conductance of the semiconducting SnS2 layer. These 2D hybrid composites of SnS2/G or GO are concluded to be more promising candidates for SIB anodes compared with the individual monolayers.