Issue 43, 2013
From the journal:

RSC Advances

Enhanced lithium adsorption and diffusion on silicene nanoribbons

Junkai Deng,a   Jefferson Z. Liub  and  Nikhil V. Medhekar*a  

* Corresponding authors

a Department of Materials Engineering, Monash University, Clayton, Victoria, Australia 3800
E-mail: junkai.deng@monash.edu, nikhil.medhekar@monash.edu

b Department of Mechanical and Aerospace Engineering, Monash University, Clayton, Victoria, Australia 3800
E-mail: zhe.liu@monash.edu

Abstract

For developing lithium (Li)-ion batteries with large energy densities and high rate capabilities, it is crucial that electrode materials show good reactivity with charge carrying Li ions, and simultaneously allow for their fast transport. Using first principles density functional theory calculations, here we investigate the interaction of Li with the edges of monolayer as well as multilayer silicene and identify the low energy Li binding sites and the pathways for Li diffusion. Both Li binding and diffusion are found to be significantly controlled by the morphology of the silicene edges. We show that among known structural forms of silicon, monolayer silicene edges provide the strongest binding with Li. The energy barriers for Li diffusion on monolayer silicene nanoribbons are generally very low (0.14–0.26 eV), and in particular, zigzag edges can allow for up to 80 times faster diffusion than on a silicene monolayer. Our results indicate that monolayer silicene nanoribbons terminated with zigzag edges can provide promising candidate materials for the negative electrodes of Li-ion batteries.

Graphical abstract: Enhanced lithium adsorption and diffusion on silicene nanoribbons

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Article information

DOI
https://doi.org/10.1039/C3RA43326A
Article type
Paper
Submitted
01 Jul 2013
Accepted
12 Aug 2013
First published
13 Aug 2013

RSC Adv., 2013,3, 20338-20344

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Enhanced lithium adsorption and diffusion on silicene nanoribbons

J. Deng, J. Z. Liu and N. V. Medhekar, RSC Adv., 2013, 3, 20338 DOI: 10.1039/C3RA43326A

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