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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 SnS 2 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 SnS 2 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 SnS 2 layer, facilitating the formation of a heterointerface and improving the electronic conductance of the semiconducting SnS 2 layer. These 2D hybrid composites of SnS 2 /G or GO are concluded to be more promising candidates for SIB anodes compared with the individual monolayers.

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

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