First principles study of layered silicon carbide as anode in lithium ion battery

Abstract In order to advance the current technology to cope with the future challenges, the search of anode materials beyond‐graphite for use in lithium ion battery is in progress. First principles calculations were conducted to investigate the prospects of SiC layers as lithium intercalation compound. In order to investigate electrolyte decomposition triggered by high lithium reactivity in Li:SiC anode the molecular dynamics computations were performed. The simulations to model the electrode‐electrolyte interface and temperature profiling were studied via reactive force field calculations that ruled out the reactivity at room temperature whereas uniform temperature afterwards sheds light on performance of the system. The diffusion coefficient of Li in layered SiC is calculated at different values of temperature. The ionic diffusion shown an activation energy of 0.046 eV whereas diffusion coefficient is found of the order 10 −11 m 2 /s. The intercalation voltage calculated with grand canonical Monte Carlo simulation is found as 1.85 V. The ReaxFF simulations predicted that volume expansion in SiC layers appeared less than Si which shows the improved performance of the anode material.