Li-ion adsorption and diffusion on 2D Silicon with defects: a first principles study

Publisher:
American Chemical Society
Publication Type:
Journal Article
Citation:
ACS Applied Materials & Interfaces, 2013, 5 (21), pp. 10690 - 10695
Issue Date:
2013-01
Full metadata record
Files in This Item:
Filename Description Size
Thumbnail2012008415OK.pdfPublished Version2.27 MB
Adobe PDF
Using first principles calculations we investigate the binding and diffusion of Li on silicene and evaluate the prospects for application to Li-ion batteries. We find that the defect formation energy for silicene is half that of graphene, showing that silicene is more likely to contain defects. The overall lithium adsorption energy on silicene with defects is greater than the bulk cohesive energy of lithium giving stability for use in storage. Our results predict high mobility for lithium atoms on the surface of silicene with energy barriers in the range of 0.280.30 eV. Further, we find that the diffusion barrier through silicene is significantly lower than the diffusion barrier through graphene, with a value of 0.05 eV for the double vacancy and 0.88 eV for the single vacancy. The low diffusion barriers, both on the surface and through the hollow site, suggest a suitable material for use in Li-ion batteries.
Please use this identifier to cite or link to this item: