Characteristics of Li diffusion on silicene and zigzag nanoribbon

被引：9
|
作者：
Guo, Yan-Hua [1 ]
Cao, Jue-Xian [2 ,3 ,4 ]
Xu, Bo
机构：
[1] Nanjing Tech Univ, Coll Mat Sci & Engn, Nanjing 210009, Jiangsu, Peoples R China
[2] Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
[3] Nanjing Univ, Dept Mat Sci & Engn, Nanjing 210093, Jiangsu, Peoples R China
[4] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
来源：
CHINESE PHYSICS B | 2016年 / 25卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Li diffusion; silicene sheet; silicene nanoribbons; density functional theory; LITHIUM; ANODES; ELECTRODES; COMPOSITE;
D O I：
10.1088/1674-1056/25/1/017101
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
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页数：4
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