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.
Keywords: Capacity, Charging/discharging processes, Diffusion barrier, DFT, Lithium batteries, Voltage.
