Optimizing two-dimensional MoSi2N4 for enhanced mechanical properties and energy storage capacity through strain engineering and doping modulation

Two-dimensional (2D) materials have garnered significant attention in contemporary materials research, driven by their potential applications in mechanical engineering and energy storage systems. Among the newly discovered members of this family, 2D MoSi₂N₄ stands out for its exceptional mechanical properties and low diffusion barrier. Specifically, MoSi₂N₄ demonstrates a higher yield strength than antimonene, and its diffusion barrier for lithium atom adsorption is significantly lower than that of BSi. In this study, we employ first-principles calculations to conduct a comprehensive investigation into the mechanical properties and energy storage characteristics of MoSi₂N₄. Through a systematic analysis of elemental doping effects, we successfully identify preferred lithium-ion adsorption sites and determine optimal lithium-ion diffusion pathways. Additionally, strain engineering strategies are implemented to modulate the material's energy storage performance. Notably, biaxial tensile strain is found to inhibit lithium atom adsorption capabilities, with adsorption energies on the basal plane exhibiting a strain-dependent increase pattern. These findings provide fundamental guidelines for designing high-performance energy storage materials through atomic-scale manipulation, paving the way for future advancements in this field.