Characteristics of Li diffusion on silicene and zigzag nanoribbon  

作　　者：郭艳华 曹觉先 徐波 

机构地区：[1]College of Materials Science and Engineering,Nanjing Tech University,Nanjing 210009,China [2]Department of Physics,Xiangtan University,Xiangtan 411105,China [3]Department of Materials Science and Engineering and National Laboratory of Solid State Microstructures,Nanjing University,Nanjing 210093,China

出　　处：《Chinese Physics B》2016年第1期742-745,共4页中国物理B（英文版）

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

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 from0. 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.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 from0. 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.

关 键 词：Li diffusion silicene sheet silicene nanoribbons density functional theory 

分 类 号：TB383.1[一般工业技术—材料科学与工程]