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

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00008873
URN to cite this document: urn:nbn:de:bvb:703-epub-8873-9

Title data

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. Vol. 139, Part A (2025) . - 118534.
ISSN 2352-1538
DOI der Verlagsversion: 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.

Further data

Item Type:	Article in a journal
Keywords:	Carbon-based BCN anode materials; Si-doping; Density functional theory; Fast charging; Storage capacity
DDC Subjects:	500 Science > 530 Physics 600 Technology, medicine, applied sciences > 600 Technology
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics VII - Computational Materials Design (BayBatt) Research Institutions > Central research institutes > Bayerisches Zentrum für Batterietechnik - BayBatt Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics Research Institutions Research Institutions > Central research institutes
Language:	English
Originates at UBT:	Yes
URN:	urn:nbn:de:bvb:703-epub-8873-9
Date Deposited:	10 Feb 2026 13:17
Last Modified:	10 Feb 2026 13:17
URI:	https://epub.uni-bayreuth.de/id/eprint/8873

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