Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

Abstract

With the increasing demand for sustainable and clean energies, seeking high-capacity density electrode materials applied in rechargeable metal-ion batteries is urgent. In this work, using first-principles calculations, we evaluate the ternary pentagonal BCN monolayer as a compelling anode material for metal ion batteries. Calculations show that the penta-BCN monolayer has favorable metallic behaviors after adsorbing Li (Na) atoms. More interestingly, the saturated adsorption systems provide a large storage capacity of 2183.12 (1455.41) mA h g⁻¹ for Li (Na) ions. A low energy barrier of 0.14 (0.16) eV for Li (Na) diffusion is observed, being smaller than the reported other two-dimensional anode materials. Also, the wrinkled structure of penta-BCN has been demonstrated to be very beneficial to improve the energy density and cycle life of batteries. The calculated low open-circuit voltage and peculiar surface area expansion together with the thermal stability of saturated intercalation structures, further indicate that the penta-BCN monolayer has great potential as the anode material for Li (Na) ion batteries.