First-principles DFT study of Janus MoSY (Y=Se, Te) monolayers as high-performance anodes for lithium-ion batteries

Inspired by the attractive properties of molybdenum dichalcogenides MoX₂ (X = S, Se, and Te) we have investigated the adsorption and diffusion of Li-ion on Janus MoSY (Y = Se, Te) as potential anode materials for lithium-ion batteries. Using first-principles density functional theory (DFT) calculations integrated within the Quantum ESPRESSO package, we studied the adsorption and diffusion of a single Li atom on the two Janus MoSY (Y = S, Se) structures. Our results indicate that the mobility and adsorption of lithium differ between the upper and lower surfaces of each Janus monolayer. The band structure analysis of lithiated MoSSe and MoSTe monolayers suggests that these materials exhibit semiconducting behavior. The calculated density of states (DOS) further indicates good electrical conductivity. The optimized adsorption energies are sufficiently large enough to ensure stability and safety during operation. Furthermore, MoSY (Y = S, Se) demonstrates low lithium-ion diffusion barriers, facilitating rapid lithium-ion migration. With a high storage capacity and these advantageous properties, we conclude that Janus MoSSe and MoSTe are excellent candidates for anode materials in lithium-ion batteries.