A First‐Principles Study of Boron‐Doped BC2N Sheet as Potential Anode Material for Li/Na‐Ion Batteries

Abstract

AbstractTwo‐dimensional materials have attracted a lot of attention in rechargeable batteries due to their unique physical and chemical properties. Here, we perform density functional theory calculations to evaluate the feasibility of using model‐I, model‐II, and model‐III BC2N with B substitution of C (denoted as BC2NBC) as an anode material for Li/Na‐ion batteries (LIBs/NIBs). The results demonstrate that each of them has its advantages. Model‐I BC2NBC has the highest theoretical capacity (1789.7 mAh/g for Li and 686.2 mAh/g for Na), model‐II BC2NBC has the lowest diffusion barrier (0.39 eV for Li and 0.16 eV for Na) and model‐III BC2NBC has the largest adsorption energies (3.81 eV for Li and 3.2 eV for Na), which can satisfy the requirement of energy storage devices to anode materials. Moreover, molecular dynamics simulations indicate that model‐I/II/III BC2NBC and its lithiation/sodiation are stable at 300 and 400 K. Therefore, model‐I/II/III BC2NBC monolayer can be a good candidate anode material for LIBs/NIBs.