First-principles study of BC3 monolayer as anodes for lithium-ion and sodium-ion batteries applications

Abstract

In this paper we have studied the stability, mobility and voltage profile of alkali metal intercalated BC3 monolayer (MxBC3), for 0 < x ≤ 1 and M = Li, Na. Firstly, our calculations have the objective to identify the lower energy of Li and Na adsorption sites by using the density functional theory, then we calculate the minor diffusion energies of Na and Li on the surface of BC3 monolayer as shown by the total density of states of MxBC3 (M = Li, Na). Moreover, we showed that BC3 monolayer has changed his semiconductor character to metallic character after the adsorption of Li and Na on his surface. Importantly, we have demonstrated that BC3 monolayer has a higher theoretical capacity (582,63 mA h/g) as compared to Mo2C, VS2, MoS2, and graphite. Finally, we show that monolayer BC3 has a low average open-circuit voltage of 0.48 V for Li and 0.79 V for Na. These results highlight suggest that BC3 monolayer can be a promising anode material both for lithium-ion and sodium-ion batteries.