title: Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries.
abstract: 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 andab-initioelectronic 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 ofsp² carbons increases, that ofsp³ 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.
authors.affiliation: Department of Physics and Astronomy, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Korea. jeong.str@gmail.com.
authors.forename: Jeongwoon
authors.initials: J
authors.lastname: Hwang
authors.affiliation: Department of Physics and Astronomy, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Korea. jihm@snu.ac.kr.
authors.forename: Jisoon
authors.initials: J
authors.lastname: Ihm
authors.affiliation: Center for Computational Science, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Korea. krlee@kist.re.kr.|Department of Nanomaterials Science and Engineering, Korea University of Science and Technology, 217 Gajeong-ro Yuseong-gu, Deajeon 34113, Korea. krlee@kist.re.kr.
authors.forename: Kwang-Ryeol
authors.initials: KR
authors.lastname: Lee
authors.affiliation: Center for Computational Science, Korea Institute of Science and Technology, 5 Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Korea. sckim@kist.re.kr.|Department of Nanomaterials Science and Engineering, Korea University of Science and Technology, 217 Gajeong-ro Yuseong-gu, Deajeon 34113, Korea. sckim@kist.re.kr.
authors.forename: Seungchul
authors.initials: S
authors.lastname: Kim
keywords: carbon coating; density functional theory; durability; lithium ion batteries; molecular dynamics; silicon anodes