Insights into stability, kinetic, and electrochemical performance of silicon-doped boron carbon nitride as a promising anode material for lithium-ion battery: First-principles calculations

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Sampathkumar, Suresh ; Paranthaman, Selvarengan ; Kuo, Liang-Yin:
Insights into stability, kinetic, and electrochemical performance of silicon-doped boron carbon nitride as a promising anode material for lithium-ion battery: First-principles calculations.
In: Journal of Energy Storage. Bd. 139, Part A (2025) . - 118534.
ISSN 2352-1538
DOI: https://doi.org/10.1016/j.est.2025.118534

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Abstract

Two-dimensional boron carbon nitride (BCN) has gained increasing attention for use in lithium-ion batteries (LIBs) due to its unique electronic properties. In this study, the effects of silicon (Si)-doping on the structural, kinetic, and electrochemical properties of BCN are investigated by density functional theory calculations. Minor Si-doping in the BCN lattice (Si-BCN) is found to alter the pore radius, which enhances Li-ion adsorption and diffusion. The Li-ion adsorption energy (Ead) increases from −2.02 eV in pristine BCN to −2.75 eV in Si-BCN nanosheet, indicating stronger Li-ions interaction. This more negative Ead enhances the stability of Li storage sites, while the reduced diffusion barrier (0.13 eV) facilitates efficient Li-ion transport in Si-BCN. Moreover, Si-doping leads to a reduction in the band gap to 1.12 eV, transitioning the material from semi-metallic to metallic behavior and suggesting improved electronic conductivity. The theoretical capacities are 1456 mAh∙g−1 for pristine BCN and 1428 mAh∙g−1 for Si-BCN. Although the capacities are comparable, the increased electronic and ionic conductivities of Si-BCN allow for faster de−/lithiation and show the possibility for faster charging/discharging Li-ion cells.