Electric field effect in ultrathin zigzag graphene nanoribbons

doi:10.1088/1674-1056/24/7/076104

中国物理B ›› 2015, Vol. 24 ›› Issue (7): 76104-076104.doi: 10.1088/1674-1056/24/7/076104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Electric field effect in ultrathin zigzag graphene nanoribbons

张文星, 刘云霄, 田华, 许军伟, 冯琳

Key Laboratory of Advanced Transducers and Intelligent Control System, Ministry of Education, Physics Department, Taiyuan University of Technology, Taiyuan 030024, China

收稿日期:2015-01-04 修回日期:2015-02-04 出版日期:2015-07-05 发布日期:2015-07-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11204201 and 11147142) and the Natural Science Foundation for Young Scientists of Shanxi Province, China (Grant No. 2013021010-1).

Electric field effect in ultrathin zigzag graphene nanoribbons

Zhang Wen-Xing (张文星), Liu Yun-Xiao (刘云霄), Tian Hua (田华), Xu Jun-Wei (许军伟), Feng Lin (冯琳)

Key Laboratory of Advanced Transducers and Intelligent Control System, Ministry of Education, Physics Department, Taiyuan University of Technology, Taiyuan 030024, China

Received:2015-01-04 Revised:2015-02-04 Online:2015-07-05 Published:2015-07-05
Contact: Zhang Wen-Xing, Liu Yun-Xiao E-mail:zhangwenxing@tyut.edu.cn;liuyunxiao0917@link.tyut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11204201 and 11147142) and the Natural Science Foundation for Young Scientists of Shanxi Province, China (Grant No. 2013021010-1).

摘要/Abstract

摘要： The electric field effect in ultrathin zigzag graphene nanoribbons containing only three or four zigzag carbon chains is studied by first-principles calculations, and the change of conducting mechanism is observed with increasing in-plane electric field perpendicular to the ribbon. Wider zigzag graphene nanoribbons have been predicted to be spin-splitted for both valence band maximum (VBM) and conduction band minimum (CBM) with an applied electric field and become half-metal due to the vanishing band gap of one spin with increasing applied field. The change of VBM for the ultrathin zigzag graphene nanoribbons is similar to that for the wider ones when an electric field is applied. However, in the ultrathin zigzag graphene nanoribbons, there are two kinds of CBMs, one is spin-degenerate and the other is spin-splitted, and both are tunable by the electric field. Moreover, the two CBMs are spatially separated in momentum space. The conducting mechanism changes from spin-degenerate CBM to spin-splitted CBM with increasing applied electric field. Our results are confirmed by density functional calculations with both LDA and GGA functionals, in which the LDA always underestimates the band gap while the GGA normally produces a bigger band gap than the LDA.

关键词: electric field, density functional theory, zigzag nanoribbon

Abstract: The electric field effect in ultrathin zigzag graphene nanoribbons containing only three or four zigzag carbon chains is studied by first-principles calculations, and the change of conducting mechanism is observed with increasing in-plane electric field perpendicular to the ribbon. Wider zigzag graphene nanoribbons have been predicted to be spin-splitted for both valence band maximum (VBM) and conduction band minimum (CBM) with an applied electric field and become half-metal due to the vanishing band gap of one spin with increasing applied field. The change of VBM for the ultrathin zigzag graphene nanoribbons is similar to that for the wider ones when an electric field is applied. However, in the ultrathin zigzag graphene nanoribbons, there are two kinds of CBMs, one is spin-degenerate and the other is spin-splitted, and both are tunable by the electric field. Moreover, the two CBMs are spatially separated in momentum space. The conducting mechanism changes from spin-degenerate CBM to spin-splitted CBM with increasing applied electric field. Our results are confirmed by density functional calculations with both LDA and GGA functionals, in which the LDA always underestimates the band gap while the GGA normally produces a bigger band gap than the LDA.

Key words: electric field, density functional theory, zigzag nanoribbon

中图分类号: (Structure of graphene)

61.48.Gh

73.22.Pr (Electronic structure of graphene) 75.70.Ak (Magnetic properties of monolayers and thin films)

张文星, 刘云霄, 田华, 许军伟, 冯琳. Electric field effect in ultrathin zigzag graphene nanoribbons[J]. 中国物理B, 2015, 24(7): 76104-076104.

Zhang Wen-Xing (张文星), Liu Yun-Xiao (刘云霄), Tian Hua (田华), Xu Jun-Wei (许军伟), Feng Lin (冯琳). Electric field effect in ultrathin zigzag graphene nanoribbons[J]. Chin. Phys. B, 2015, 24(7): 76104-076104.

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Electric field effect in ultrathin zigzag graphene nanoribbons

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