Li-ion adsorption and diffusion on two-dimensional silicon with defects: A first principles study

Setiadi, J; Arnold, MD; Ford, MJ

Li-ion adsorption and diffusion on two-dimensional silicon with defects: A first principles study

Setiadi, J

Arnold, MD

Ford, MJ

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Publication Type:: Journal Article
Citation:: ACS Applied Materials and Interfaces, 2013, 5 (21), pp. 10690 - 10695
Issue Date:: 2013-11-13

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Field	Value	Language
dc.contributor.author	Setiadi, J https://orcid.org/0000-0002-5976-2224	en_US
dc.contributor.author	Arnold, MD https://orcid.org/0000-0003-4164-0242	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2013-11-13	en_US
dc.identifier.citation	ACS Applied Materials and Interfaces, 2013, 5 (21), pp. 10690 - 10695	en_US
dc.identifier.issn	1944-8244	en_US
dc.identifier.uri	http://hdl.handle.net/10453/32180
dc.description.abstract	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 0.28-0.30 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. © 2013 American Chemical Society.	en_US
dc.relation.ispartof	ACS Applied Materials and Interfaces	en_US
dc.relation.isbasedon	10.1021/am402828k	en_US
dc.subject.classification	Nanoscience & Nanotechnology	en_US
dc.title	Li-ion adsorption and diffusion on two-dimensional silicon with defects: A first principles study	en_US
dc.type	Journal Article
utslib.citation.volume	21	en_US
utslib.citation.volume	5	en_US
utslib.for	0303 Macromolecular and Materials Chemistry	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	0904 Chemical Engineering	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	closed_access
pubs.issue	21	en_US
pubs.publication-status	Published	en_US
pubs.volume	5	en_US

Abstract:

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 0.28-0.30 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. © 2013 American Chemical Society.

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http://hdl.handle.net/10453/32180