| Issue |
MATEC Web Conf.
Volume 417, 2025
2025 RAPDASA-RobMech-PRASA-AMI Conference: Bridging the Gap between Industry & Academia - The 26th Annual International RAPDASA Conference, joined by RobMech, PRASA and AMI, co-hosted by CSIR and Tshwane University of Technology, Pretoria
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| Article Number | 06002 | |
| Number of page(s) | 8 | |
| Section | Computational & Data-driven Modelling | |
| DOI | https://doi.org/10.1051/matecconf/202541706002 | |
| Published online | 25 November 2025 | |
Investigating the structural stability and electronic properties of carbon doped silicon anode for lithium-ion batteries
1 Materials Modelling Centre, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa.
2 Data Intensive Research Initiative of South Africa, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria, 0001, South Africa.
* Corresponding author: smsnsingo@gmail.com
Silicon is an attractive anode material for lithium-ion batteries due to it having a high theoretical capacity of 4200 mAh/g, however, it experiences severe volume changes during the lithiation and delithiation processes. Doping with carbon can help to mitigate these severe volume changes and increase the electrochemical performance, since carbon forms strong covalent bonds with silicon which are difficult to break as such it acts as a mechanical buffer to accommodate volume expansion hence maintain structural integrity. Furthermore, it forms continuous pathways for electron transport. In this study, the cluster expansion technique was successfully used to generate a silicon carbide (SiC2) structure, which has a hexagonal symmetry and is thermodynamically stable. The density of states and band structure of SiC2 illustrated metallic behaviour, thus promoting conductivity.
© The Authors, published by EDP Sciences, 2025
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