Graphdiyne/Borophene heterostructures: Tailoring stable anode materials for high-efficiency lithium-ion batteries

Developing novel anode materials is an emerging field of research aimed at improving the performance of Li-ion battery chemistry. Borophene, as an anode material for lithium-ion batteries (LIBs), has promising potential due to its unique structural and electronic properties, high mechanical strength, and specific capacity; however, it is impeded by the structural influence of the growth metal substrate. In this study, we explore the potential of Graphdiyne/borophene (GDY/B) heterostructures as an alternative substrate for stabilizing borophene in Lithium-ion batteries (LiBs). Employing first-principles calculations, we investigate three distinct borophene conformations (β₁₂, 2-Pmmn, and X₃) within GDY/B heterostructures. The systematic investigation of electronic, binding, and electrochemical properties reveals that GDY/2-PmmnB and GDY/X₃B exhibited favorable formation energies and high Li adsorption energies, suggesting their suitability as high-performance anode materials. Voltage profile analysis and climbing-image nudged elastic band (CI-NEB) calculations reveal high theoretical specific capacities and low diffusion barriers, indicating rapid charge/discharge kinetics. Specifically, the GDY/X₃B system demonstrates remarkable specific capacity and a low diffusion barrier, affirming its thermodynamic stability through ab initio molecular dynamics (AIMD) simulations. These findings emphasize the potential of GDY/B heterostructures as anode materials for LiBs and provide significant insights for exploring other borophene-based heterostructures to enhance Li battery efficiency.