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Van der Waals heterostructures made up of different two-dimensional (2D) materials have garnered considerable attention as anodes for lithium-ion batteries (LIBs), and doping can significantly influence their electronic structures and lithium diffusion barriers. In this work, the effects of heteroatom (X = N, O, P, and S) doping in the graphene of the graphene/silicene (G/Si) heterostructure are comprehensively examined by using first-principles calculations. The stacking stability and mechanical stiffness of G/Si and doped G/Si (XG/Si) exhibit that N-doping can improve the structural stability of G/Si, thereby ensuring good cycling performance. The densities of states reveal that the dopants (N, O, and S) can greatly increase the electronic conductivity of G/Si. Importantly, the adsorption and diffusion behaviors of Li are primarily affected by the dopant and the doping site, resulting in ultrafast Li diffusivity. Therefore, N-doped G/Si at doping site 1 (S1) shows a good and balanced property, which exhibits high potential to enhance the electrical performance of G/Si materials and offers a reference for selecting dopants in other 2D anode materials for LIBs.


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Theoretical investigation of the doping effect on interface storage in the graphene/silicene heterostructure as the anode for lithium-ion batteries

Show Author's information Fen Yao1Junling Meng1Xuxu Wang1Jinxian Wang3Limin Chang1( )Gang Huang2( )
Key Laboratory of Preparation and Applications of Environmental Friendly Material of the Ministry of Education & College of Chemistry, Jilin Normal University, Changchun 130103, China
State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
School of Chemistry and Environmental Engineering, Changchun University of Science and Technology, Changchun 130022, China

Abstract

Van der Waals heterostructures made up of different two-dimensional (2D) materials have garnered considerable attention as anodes for lithium-ion batteries (LIBs), and doping can significantly influence their electronic structures and lithium diffusion barriers. In this work, the effects of heteroatom (X = N, O, P, and S) doping in the graphene of the graphene/silicene (G/Si) heterostructure are comprehensively examined by using first-principles calculations. The stacking stability and mechanical stiffness of G/Si and doped G/Si (XG/Si) exhibit that N-doping can improve the structural stability of G/Si, thereby ensuring good cycling performance. The densities of states reveal that the dopants (N, O, and S) can greatly increase the electronic conductivity of G/Si. Importantly, the adsorption and diffusion behaviors of Li are primarily affected by the dopant and the doping site, resulting in ultrafast Li diffusivity. Therefore, N-doped G/Si at doping site 1 (S1) shows a good and balanced property, which exhibits high potential to enhance the electrical performance of G/Si materials and offers a reference for selecting dopants in other 2D anode materials for LIBs.

Keywords: heterostructure, first-principles calculations, doping, lithium-ion battery

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Publication history

Received: 29 December 2023
Revised: 19 January 2024
Accepted: 19 January 2024
Published: 29 January 2024
Issue date: December 2023

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© The Author(s) 2023. Published by Tsinghua University Press.

Acknowledgements

This work was financially supported by the Natural Science Foundation of Jilin Province (YDZJ202301ZYTS296), Research Program on Science and Technology from the Education Department of Jilin Province (JJKH20230493KJ).

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