中国物理B ›› 2016, Vol. 25 ›› Issue (1): 17101-017101.doi: 10.1088/1674-1056/25/1/017101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Characteristics of Li diffusion on silicene and zigzag nanoribbon

Yan-Hua Guo(郭艳华), Jue-Xian Cao(曹觉先), Bo Xu(徐波)   

  1. 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
  • 收稿日期:2015-05-29 修回日期:2015-09-02 出版日期:2016-01-05 发布日期:2016-01-05
  • 通讯作者: Yan-Hua Guo E-mail:guoyanhua@njtech.edu.cn
  • 基金资助:
    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).

Characteristics of Li diffusion on silicene and zigzag nanoribbon

Yan-Hua Guo(郭艳华)1, Jue-Xian Cao(曹觉先)2, Bo Xu(徐波)3   

  1. 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
  • Received:2015-05-29 Revised:2015-09-02 Online:2016-01-05 Published:2016-01-05
  • Contact: Yan-Hua Guo E-mail:guoyanhua@njtech.edu.cn
  • Supported by:
    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).

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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.

关键词: Li diffusion, silicene sheet, silicene nanoribbons, density functional theory

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.

Key words: Li diffusion, silicene sheet, silicene nanoribbons, density functional theory

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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61.46.-w (Structure of nanoscale materials) 82.56.Lz (Diffusion)