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Research Article | Open Access

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

Fen Yao1, Junling Meng1, Xuxu Wang1, Jinxian Wang3, Limin 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
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Graphical Abstract

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

first-principles calculationslithium-ion batteryheterostructuredoping

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Energy Materials and Devices
Volume 1 Issue 2,
December 2023
Article number: 9370020
DOI: 10.26599/EMD.2023.9370020
Cite this article:
Yao F, Meng J, Wang X, et al. Theoretical investigation of the doping effect on interface storage in the graphene/silicene heterostructure as the anode for lithium-ion batteries. Energy Materials and Devices, 2023, 1(2): 9370020. https://doi.org/10.26599/EMD.2023.9370020

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Received: 29 December 2023
Revised: 19 January 2024
Accepted: 19 January 2024
Published: 29 January 2024
© The Author(s) 2023. Published by Tsinghua University Press.

The articles published in this open access journal are distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
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