Hwang, Jeongwoon Ihm, Jisoon Lee, Kwang-Ryeol Kim, Seungchul 2024-01-20T05:32:18Z 2024-01-20T05:32:18Z 2021-09-03 2015-12 2079-4991 https://pubs.kist.re.kr/handle/201004/124691 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 sp(2) carbons increases, that of sp(3) 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. English MDPI COATED SILICON MOLECULAR-DYNAMICS SI LI PERFORMANCE FILM NANOCOMPOSITES PYROLYSIS GRAPHENE STORAGE Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries Article 10.3390/nano5041654 1 NANOMATERIALS, v.5, no.4, pp.1654 - 1666 NANOMATERIALS 5 4 1654 1666 scie scopus 000367615500007 2-s2.0-84944455059 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Chemistry Science & Technology - Other Topics Materials Science Physics Article COATED SILICON MOLECULAR-DYNAMICS SI LI PERFORMANCE FILM NANOCOMPOSITES PYROLYSIS GRAPHENE STORAGE lithium ion batteries carbon coating silicon anodes durability density functional theory molecular dynamics