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

Abstract

Two-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 BC 2 N with B substitution of C (denoted as BC 2 NB C ) as an anode material for Li/Na-ion batteries (LIBs/NIBs). The results demonstrate that each of them has its advantages. Model-I BC 2 NB C has the highest theoretical capacity (1789.7 mAh/g for Li and 686.2 mAh/g for Na), model-II BC 2 NB C has the lowest diffusion barrier (0.39 eV for Li and 0.16 eV for Na) and model-III BC 2 NB C 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 BC 2 NB C and its lithiation/sodiation are stable at 300 and 400 K. Therefore, model-I/II/III BC 2 NB C monolayer can be a good candidate anode material for LIBs/NIBs.

Fe@B6H6 aggregates: from simple building blocks to graphene analogue

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A BC2N/blue phosphorene heterostructure as an anode material for high-performance sodium-ion batteries: first principles insights

“…75 The 2-D BC 2 N layer has been shown to be the most reliable and stable structure among various B-C-N stoichiometries (BCyN, y = 1, 2, 3, 4, 6, and 7). [76][77][78][79] Meanwhile, BC 2 N exists in three possible isomers (BC 2 N-I, BC 2 N-II, and BC 2 N-III) 77 which exhibit different electronic behaviors. Indeed, BC 2 N-I exhibits semi-metallic behavior, whereas BC 2 N-II and BC 2 N-III behave as semiconductors.…”

Theoretical prediction of two-dimensional BC2X (X = N, P, As) monolayers: ab initio investigations

“…The final conclusion was that BC N monolayer is a good candidate for thermoelectric devices 38 , 39 . Also, the BC N monolayer can be a suitable anode in Li- and Na-ion batteries 40 . Considering the fact that nitrogen can enhance the electronic, thermal, optical, and mechanical properties, it is interesting to study the impact of phosphorus (P) and arsenic (As) neighboring N in the nitrogen (pnictogen) group on these properties.…”