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

Abstract

Prompted by recent reports on \sqrt{3}\times \sqrt{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 \sqrt{3}\times \sqrt{3} superlattices of graphene and carbon nanotubes. Multiple nanostructures of \sqrt{3}\times \sqrt{3} graphene ribbons and carbon nanotubes are explored, and all configurations show nonmagnetic and metallic behaviors. The transport properties of \sqrt{3}\times \sqrt{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 \sqrt{3}\times \sqrt{3} armchair carbon nanotube heterostructure shows quantized behavior under certain circumstances.

Keywords

\sqrt{3}\times \sqrt{3} graphene superlattice')">\sqrt{3}\times \sqrt{3} graphene superlattice / inter-valley scattering

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