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 (Si2C), to enhance the efficacy of lithium-ion batteries (LIBs), sodium-ion batteries (SIBs), and potassium-ion batteries (KIBs). Our first-principles calculations indicate that Si2C 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 Si2C 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 Si2C, revealing extremely low energy barriers and uncovering the fundamental principles behind its superior electrochemical performance. This research emphasizes Si2C’s potential in energy storage, highlighting its capacity and diffusion advantages for Li/Na/K-ion batteries.