Two-dimensional Si2C material exhibits efficient conductive properties and outstanding capacitance characteristics in Li/Na/K-ion batteries

Abstract To improve the performance of energy storage devices, research into anode materials is essential. This study explores the potential of two-dimensional (2D) materials, particularly silicon carbide (Si 2 C), to enhance the efficacy of lithium-ion batteries (LIBs), sodium-ion batteries (SIBs), and potassium-ion batteries (KIBs). Our first-principles calculations indicate that Si 2 C achieves storage capacities of 174.7 mAh g −1 for LIBs, 436.8 mAh g −1 for SIBs, and 349.4 mAh g −1 for KIBs. The exceptional performance of Si 2 C comes from its high conductivity, large surface area, high capacitance, synergistic atomic radius and electronegativity effects. Furthermore, this study delves into the diffusion kinetics of Li/Na/K-ions in Si 2 C, revealing extremely low energy barriers and uncovering the fundamental principles behind its superior electrochemical performance. This research emphasizes Si 2 C’s potential in energy storage, highlighting its capacity and diffusion advantages for Li/Na/K-ion batteries.