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Open AccessArticle

Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries

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Department of Physics and Astronomy, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Korea
2
Center for Computational Science, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Korea
3
Department of Nanomaterials Science and Engineering, Korea University of Science and Technology, 217 Gajeong-ro Yuseong-gu, Deajeon 34113, Korea
*
Author to whom correspondence should be addressed.
Academic Editor: Xueliang (Andy) Sun
Nanomaterials 2015, 5(4), 1654-1666; https://doi.org/10.3390/nano5041654
Received: 3 August 2015 / Revised: 22 September 2015 / Accepted: 3 October 2015 / Published: 13 October 2015
(This article belongs to the Special Issue Nanostructured Materials for Li-Ion Batteries and Beyond)
We investigate the structural, mechanical, and electronic properties of graphite-like amorphous carbon coating on bulky silicon to examine whether it can improve the durability of the silicon anodes of lithium-ion batteries using molecular dynamics simulations and ab-initio electronic structure calculations. Structural models of carbon coating are constructed using molecular dynamics simulations of atomic carbon deposition with low incident energies (1–16 eV). As the incident energy decreases, the ratio of sp2 carbons increases, that of sp3 decreases, and the carbon films become more porous. The films prepared with very low incident energy contain lithium-ion conducting channels. Also, those films are electrically conductive to supplement the poor conductivity of silicon and can restore their structure after large deformation to accommodate the volume change during the operations. As a result of this study, we suggest that graphite-like porous carbon coating on silicon will extend the lifetime of the silicon anodes of lithium-ion batteries. View Full-Text
Keywords: lithium ion batteries; carbon coating; silicon anodes; durability; density functional theory; molecular dynamics lithium ion batteries; carbon coating; silicon anodes; durability; density functional theory; molecular dynamics
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MDPI and ACS Style

Hwang, J.; Ihm, J.; Lee, K.-R.; Kim, S. Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries. Nanomaterials 2015, 5, 1654-1666.

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