Spin and band-gap engineering in zigzag graphene nanoribbons with methylene group

Liang Xu; Lingling Wang; Weiqing Huang; Xiaofei Li; Wenzhi Xiao

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Spin and band-gap engineering in zigzag graphene nanoribbons with methylene group

Liang Xu 1,Lingling Wang 1 *,Weiqing Huang 1,Xiaofei Li 2,Wenzhi Xiao 3

1.School of Physics and Microelectronics, Hunan University, Changsha 410082, China

2.School of Optoelectronic Information, University of Electronic Science and Technology, Chengdu 610054, China

3.Department of Physics and Mathematics, Hunan Institute of Engineering, Xiangtan 411104, China

*Correspondence author

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Funding: Specialized Research Fund for the Doctoral Program of Higher Education of China （No.No. 20120161130003）

Opened online:16 May 2014

Accepted by: none

Citation: Liang Xu,Lingling Wang,Weiqing Huang.Spin and band-gap engineering in zigzag graphene nanoribbons with methylene group[OL]. [16 May 2014] http://en.paper.edu.cn/en_releasepaper/content/4595684

First-principles calculations have been used to investigate electronic and magnetic properties of zigzag graphene nanoribbon (ZGNR) with side-attached CH2 groups. The CH2 suppressed the magnetic states of pristine ZGNR within 12 ?. As the relative amount of CH2 decreases, the ZGNR with CH2 pairs located at each edge experiences a transition from a nonmagnetic state to an anti-ferromagnetic one. The energy gap opens in the nonmagnetic state. When only systems with a CH2 attached at one edge, they exhibit ferromagnetic or ferrimagnetic states depend on number of CH2. The pz orbital hybridization between the CH2 and edge carbons of ZGNRs is responsible for the opening band-gap. Therefore, the ZGNR provide a wide range of possible electronic and magnetic properties based on the same ribbon structure but different sites and numbers of CH2 groups.

Keywords:A. Spin; B. band-gap engineering; D. magnetic property

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