Two-dimensional SiC-based heterostructures for advanced lithium-ion batteries: A first-principles study

Abstract

The integration of two-dimensional (2D) materials into heterostructures provides an effective approach to designing advanced electronic devices by synergistically combining the advantages of constituent monolayers. In this study, we employ density functional theory (DFT) to systematically evaluate three SiC-based heterostructures (SiC/graphene, SiC/BN, and SiC/MoS₂) as high-performance anode candidates for lithium-ion batteries. To assess the potential of these SiC-based heterostructures, their geometric structures, electronic structures, Li adsorption and migration properties, and electrochemical properties were investigated. Results illustrate that these heterostructures exhibit enhanced mechanical robustness, with Young's modulus surpassing that of individual monolayers. Ab initio molecular dynamics (AIMD) simulations reveal that these SiC-based heterostructures can maintain good structural stability during lithiation at 300 K. With the introduction of other 2D anode materials, the lithiated SiC-based heterostructures exhibit enhanced electrical conductivity, high theoretical specific capacity, and acceptable diffusion barriers, which are crucial for maintaining high multiplicity performance of lithium-ion batteries. These findings indicate the remarkable potential of SiC-based heterostructures as ideal anode materials for lithium-ion batteries.