First-principles study on the electronic and transport properties of periodically nitrogen-doped graphene and carbon nanotube superlattices

doi:10.1007/s11467-017-0650-5

Frontiers of Physics

2017, Vol. 12

Issue (4): 127306 https://doi.org/10.1007/s11467-017-0650-5

本期目录

First-principles study on the electronic and transport properties of periodically nitrogen-doped graphene and carbon nanotube superlattices

Fuming Xu¹,Zhizhou Yu^2,³(

),Zhirui Gong¹,Hao Jin¹

¹. College of Physics and Energy, Shenzhen University, Shenzhen 518060, China
². School of Physics and Technology, Nanjing Normal University, Nanjing 210023, China
³. Department of Physics and the Center of Theoretical and Computational Physics, The University of Hong Kong, Hong Kong, China

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Abstract：

Prompted by recent reports on $3 × 3$ graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogendoped graphene and carbon nanotube nanostructures. In these structures, nitrogen atoms substitute one-sixth of the carbon atoms in the pristine hexagonal lattices with exact periodicity to form perfect $3 × 3$ superlattices of graphene and carbon nanotubes. Multiple nanostructures of $3 × 3$ graphene ribbons and carbon nanotubes are explored, and all configurations show nonmagnetic and metallic behaviors. The transport properties of $3 × 3$ graphene and carbon nanotube superlattices are calculated utilizing the non-equilibrium Green’s function formalism combined with density functional theory. The transmission spectrum through the pristine and $3 × 3$ armchair carbon nanotube heterostructure shows quantized behavior under certain circumstances.

Key words： 3×3 graphene superlattice')" href="#">

3 × 3

graphene superlattice inter-valley scattering

收稿日期: 2016-11-24 出版日期: 2017-02-09

Corresponding Author(s): Zhizhou Yu

引用本文:

. [J]. Frontiers of Physics, 2017, 12(4): 127306.
Fuming Xu,Zhizhou Yu,Zhirui Gong,Hao Jin. First-principles study on the electronic and transport properties of periodically nitrogen-doped graphene and carbon nanotube superlattices. Front. Phys. , 2017, 12(4): 127306.

链接本文:

https://academic.hep.com.cn/fop/CN/10.1007/s11467-017-0650-5
https://academic.hep.com.cn/fop/CN/Y2017/V12/I4/127306

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