A first-principles study of RuClF/AlN van der Waals heterostructure for potential use as anode for lithium-ion batteries

Lithium-ion batteries (LIBs) are among the most widely used power storage technologies today, yet challenges such as the development of efficient anode materials persist. To address this, researchers continue to explore novel anode candidates. In this work, we investigate RuClF/AlN van der Waals heterostructures as a potential LIB anode material using density functional theory. Two distinct stacking configurations, FRuCl/AlN and ClRuF/AlN heterostructures, are examined. Their structural and dynamical stability is confirmed through binding energy and phonon calculations. Results reveal that the most favourable stacking exhibits exceptional lithium adsorption properties, suggesting promising applicability in high-performance LIB anodes. Furthermore, the measured diffusion barrier was as low as 0.33 eV, highlighting their significance in facilitating rapid ion mobility. The open circuit voltage and theoretical capacity of 0.78 V and 564.29 mAh g⁻¹, respectively, indicate that this heterostructure holds significant promise as a competitive high-capacity anode material.