<div class="csl-bib-body">
<div class="csl-entry">Lashani Zand, A., Niksirat, A., Sanaee, Z., & Pourfath, M. (2023). Comprehensive study of lithium diffusion in Si/C-layer and Si/C₃N₄ composites in a faceted crystalline silicon anode for fast-charging lithium-ion batteries. <i>ACS Omega</i>, <i>8</i>(47), 44698–44707. https://doi.org/10.1021/acsomega.3c05523</div>
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dc.identifier.issn
2470-1343
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/192882
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dc.description.abstract
By using silicon (Si) as an anode of lithium-ion batteries, the capacity can be significantly increased, but relatively large volume expansion limits the application as an efficient anode material. Huge volume expansion of the silicon anode during lithiation, however, leads to cracking and losing its connection with the current collector. This shortcoming can be improved by the deposition of a nanometric carbon- or nitrogen-doped carbon coating on the silicon surface, resulting in Si/C-layer and Si/C3N4 interfaces. In this work, Li+ diffusion in Si/C-layer and Si/C$_3$N$_4$ composite materials along three Si surfaces and various ion pathways were carefully analyzed by using density functional theory and ab initio molecular dynamic (AIMD) simulations. Both Si/C and Si/C$_3$N$_4$ interfaces and three Si surfaces of (100), (110), and (111) were investigated. The formation of nitrogen holes and monatomic carbon binders in the composite increases ion diffusivity and limits volume expansion. Furthermore, the Bader analysis shows that the type and orientation of the surfaces have important effects on ion distribution. The results indicated that the C3N4 composite increases Li+ diffusion in Si (100) from 7.82 × 10-5 to 3.17 × 10$^{-4}$ cm$^2$/s. The presented results provide a guide for the appropriate design of stable and safe high-energy-density batteries.
en
dc.language.iso
en
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dc.publisher
American Chemical Society (ACS)
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dc.relation.ispartof
ACS Omega
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dc.rights.uri
http://creativecommons.org/licenses/by-nc-nd/4.0/
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dc.subject
Silicon anodes
en
dc.subject
Lithium battery
en
dc.subject
Density Functional Theory (DFT)
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dc.title
Comprehensive study of lithium diffusion in Si/C-layer and Si/C₃N₄ composites in a faceted crystalline silicon anode for fast-charging lithium-ion batteries
en
dc.type
Article
en
dc.type
Artikel
de
dc.rights.license
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
en
dc.rights.license
Creative Commons Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International