Summary Developing efficient anode materials for Li‐ion batteries is becoming increasingly important but is still challenging to collect relevant information about their adsorption and diffusion. Herein, by means of density functional theory (DFT) computations, the Janus SnSSe, and graphene van der Waals heterostructures (ie, SSnSe/G and SeSnS/G) are systematically investigated by first principles calculations, aiming at constructing promising anode materials for Li‐ion batteries (LIBs). The results have demonstrated that the SnSSe/G heterostructures exhibits a semimetal‐to‐metal transition after incorporating Li, indicating enhanced conductivity compared to monolayer Janus SnSSe or graphene. Moreover, the SnSSe/G heterostructures can maintain favorable structural stability and ultrahigh stiffness well after applying the strain or adsorption of lithium atoms, thereby ensuring the pulverization resistance. In addition, the energy barriers of Li atoms diffusion are very low, which are expected to achieve a fast charge/discharge rate. Meanwhile, the estimated storage capacity of Li on SnSSe/G heterostructures could achieve 472.66 mA h g−1, which greatly improves the storage capacity. These interesting results show that Janus SnSSe/G heterostructures could be used as excellent anode materials for LIBs.
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