A High-capacity Anode Material for Lithium-ion Batteries is Sili-graphene Type SiC3

Abstract

In this study, we have proposed an anode material based on Silicon doped graphene (Siligraphene) for developing the Li-ion batteries (LIBs). We have predicted that Siligraphene can be an anode material for lithium batteries. In particular, we have found that the Siligraphene sheet can adsorb lithium atoms in different sites in a hexagonal structure. Also, we have found that Lithium atoms can be diffused along the plane of siligraphene. The energy of diffusion of siligraphene (SiC3 ) is about 0.095eV, and for Li on top of silicon atoms is about 0.223eV, indicating rapid charging/discharging processes. During charging and discharging, the electrode LixSiC3 exhibits small variations in voltage, making them a potential candidate for Li-ion batteries.<br>