• 文献标题:   First-principles study on the electronic and transport properties of periodically nitrogen-doped graphene and carbon nanotube superlattices
  • 文献类型:   Article
  • 作  者:   XU FM, YU ZZ, GONG ZR, JIN H
  • 作者关键词:   root 3 x root 3 graphene superlattice, intervalley scattering
  • 出版物名称:   FRONTIERS OF PHYSICS
  • ISSN:   2095-0462
  • 通讯作者地址:   Nanjing Normal Univ
  • 被引频次:   6
  • DOI:   10.1007/s11467-017-0650-5
  • 出版年:   2017

▎ 摘  要

Prompted by recent reports on root 3 x root 3 graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped 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 root 3 x root 3 superlattices of graphene and carbon nanotubes. Multiple nanostructures of root 3 x root 3 graphene ribbons and carbon nanotubes are explored, and all configurations show nonmagnetic and metallic behaviors. The transport properties of root 3 x root 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 root 3 x root 3 armchair carbon nanotube heterostructure shows quantized behavior under certain circumstances.