Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries
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 cal...
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MDPI AG
2015-10-01
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| Series: | Nanomaterials |
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| Online Access: | http://www.mdpi.com/2079-4991/5/4/1654 |
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| author | Jeongwoon Hwang Jisoon Ihm Kwang-Ryeol Lee Seungchul Kim |
| author_facet | Jeongwoon Hwang Jisoon Ihm Kwang-Ryeol Lee Seungchul Kim |
| author_sort | Jeongwoon Hwang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-12T21:58:27Z |
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| id | doaj.art-71e69764c947435c8c9126a919411f5a |
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| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-12T21:58:27Z |
| publishDate | 2015-10-01 |
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| series | Nanomaterials |
| spelling | doaj.art-71e69764c947435c8c9126a919411f5a2022-12-22T03:15:13ZengMDPI AGNanomaterials2079-49912015-10-01541654166610.3390/nano5041654nano5041654Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion BatteriesJeongwoon Hwang0Jisoon Ihm1Kwang-Ryeol Lee2Seungchul Kim3Department of Physics and Astronomy, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, KoreaDepartment of Physics and Astronomy, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, KoreaCenter for Computational Science, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, KoreaCenter for Computational Science, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, KoreaWe 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.http://www.mdpi.com/2079-4991/5/4/1654lithium ion batteriescarbon coatingsilicon anodesdurabilitydensity functional theorymolecular dynamics |
| spellingShingle | Jeongwoon Hwang Jisoon Ihm Kwang-Ryeol Lee Seungchul Kim Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries Nanomaterials lithium ion batteries carbon coating silicon anodes durability density functional theory molecular dynamics |
| title | Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries |
| title_full | Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries |
| title_fullStr | Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries |
| title_full_unstemmed | Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries |
| title_short | Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries |
| title_sort | computational evaluation of amorphous carbon coating for durable silicon anodes for lithium ion batteries |
| topic | lithium ion batteries carbon coating silicon anodes durability density functional theory molecular dynamics |
| url | http://www.mdpi.com/2079-4991/5/4/1654 |
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