First-principles insight into SnS2/graphene heterostructure as potential anode materials for rechargeable lithium/sodium ion batteries

Abstract

The investigation of anode materials possessing stable capacity, outstanding electrical conductivity, and rapid ion transport is crucial for the advancement of lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs). Previous research has demonstrated that graphene-based heterostructures display outstanding electrical conductivity, high mechanical rigidity, and specific capacity when utilized as anodes. In this work, we systematically investigated the use of SnS₂/graphene (SnS₂/G) heterostructure as anode materials for LIBs and SIBs through first-principles calculations. The resultsindicate that, in comparison with the monolayer SnS₂, the SnS₂/G heterojunction demonstrates metallic characteristics and enhanced electrical conductivity. It also exhibits excellent Li and Na adsorption capacity, low ion migration barriers, and low open circuit voltage. The Na storage capacity of the SnS₂/G heterojunction is 481.78 mAh/g, surpassing that of other common anodes. Moreover, the structure of Na embedding process remains stable, rendering it suitable for application as a high-performance anode material for SIBs.