Characteristics of Li diffusion on silicene and zigzag nanoribbon

doi:10.1088/1674-1056/25/1/017101

Abstract We perform a density functional study on the adsorption and diffusion of Li atoms on silicene sheet and zigzag nanoribbons. Our results show that the diffusion energy barrier of Li adatoms on silicene sheet is 0.25 eV, which is much lower than on graphene and Si bulk. The diffusion barriers along the axis of zigzag silicene nanoribbon range from 0.1 to 0.25 eV due to an edge effect, while the diffusion energy barrier is about 0.5 eV for a Li adatom to enter into a silicene nanoribbon. Our calculations indicate that using silicene nanoribbons as anodes is favorable for a Li-ion battery.

Keywords: Li diffusion silicene sheet silicene nanoribbons density functional theory

Received: 29 May 2015
Revised: 02 September 2015
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	61.46.-w	(Structure of nanoscale materials)
	82.56.Lz	(Diffusion)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11074212 and 11204123) and the Natural Science Foundation of Jiangsu province, China (Grant No. BK20130945).

Corresponding Authors: Yan-Hua Guo
E-mail: guoyanhua@njtech.edu.cn

Cite this article:

Yan-Hua Guo(郭艳华), Jue-Xian Cao(曹觉先), Bo Xu(徐波) Characteristics of Li diffusion on silicene and zigzag nanoribbon 2016 Chin. Phys. B 25 017101

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