Intrinsic electronic and transport properties of graphyne sheets and nanoribbons

Wenzhi Wu, Wanlin Guo, Xiao Cheng Zeng

Research output: Contribution to journalArticle

93 Citations (Scopus)

Abstract

Graphyne, a two-dimensional carbon allotrope like graphene but containing doubly and triply bonded carbon atoms, has been proven to possess amazing electronic properties as graphene. Although the electronic, optical, and mechanical properties of graphyne and graphyne nanoribbons (NRs) have been previously studied, their electron transport behaviors have not been understood. Here we report a comprehensive study of the intrinsic electronic and transport properties of four distinct polymorphs of graphyne (α, β, γ, and 6,6,12-graphynes) and their nanoribbons (GyNRs) using density functional theory coupled with the non-equilibrium Green's function (NEGF) method. Among the four graphyne sheets, 6,6,12-graphyne displays notable directional anisotropy in the transport properties. Among the GyNRs, those with armchair edges are nonmagnetic semiconductors whereas those with zigzag edges can be either antiferromagnetic or nonmagnetic semiconductors. Among the armchair GyNRs, the α-GyNRs and 6,6,12-GyNRs exhibit distinctive negative differential resistance (NDR) behavior. On the other hand, the zigzag α-GyNRs and zigzag 6,6,12-GyNRs exhibit symmetry-dependent transport properties, that is, asymmetric zigzag GyNRs behave as conductors with nearly linear current-voltage dependence, whereas symmetric GyNRs produce very weak currents due to the presence of a conductance gap around the Fermi level under finite bias voltages. Such symmetry-dependent behavior stems from different coupling between π* and π subbands. Unlike α- and 6,6,12-GyNRs, both zigzag β-GyNRs and zigzag γ-GyNRs exhibit NDR behavior regardless of the symmetry.

Original languageEnglish (US)
Pages (from-to)9264-9276
Number of pages13
JournalNanoscale
Volume5
Issue number19
DOIs
StatePublished - Oct 7 2013

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Nanoribbons
Carbon Nanotubes
Electronic properties
Transport properties
Graphite
Graphene
Carbon
Semiconductor materials
Crystal symmetry
Bias voltage
Fermi level
Polymorphism
Green's function
Density functional theory
Anisotropy
Optical properties
Display devices
Atoms
Mechanical properties
Electric potential

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Intrinsic electronic and transport properties of graphyne sheets and nanoribbons. / Wu, Wenzhi; Guo, Wanlin; Zeng, Xiao Cheng.

In: Nanoscale, Vol. 5, No. 19, 07.10.2013, p. 9264-9276.

Research output: Contribution to journalArticle

Wu, Wenzhi ; Guo, Wanlin ; Zeng, Xiao Cheng. / Intrinsic electronic and transport properties of graphyne sheets and nanoribbons. In: Nanoscale. 2013 ; Vol. 5, No. 19. pp. 9264-9276.
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