Engineering the work function of armchair graphene nanoribbons using strain and functional species

A first principles study

Xihong Peng, Fu Tang, Andrew Copple

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

First principles density functional theory calculations were performed to study the effects of strain, edge passivation, and surface functional species on the structural and electronic properties of armchair graphene nanoribbons (AGNRs), with a particular focus on the work function. The work function was found to increase with uniaxial tensile strain and decrease with compression. The variation of the work function under strain is primarily due to the shift of the Fermi energy with strain. In addition, the relationship between the work function variation and the core level shift with strain is discussed. Distinct trends of the core level shift under tensile and compressive strain were discovered. For AGNRs with the edge carbon atoms passivated by oxygen, the work function is higher than for nanoribbons with the edge passivated by hydrogen under a moderate strain. The difference between the work functions in these two edge passivations is enlarged (reduced) under a sufficient tensile (compressive) strain. This has been correlated to a directindirect bandgap transition for tensile strains of about 4% and to a structural transformation for large compressive strains at about 12%. Furthermore, the effect of the surface species decoration, such as H, F, or OH with different covering density, was investigated. It was found that the work function varies with the type and coverage of surface functional species. Decoration with F and OH increases the work function while H decreases it. The surface functional species were decorated on either one side or both sides of AGNRs. The difference in the work functions between one-sided and two-sided decorations was found to be relatively small, which may suggest an introduced surface dipole plays a minor role.

Original languageEnglish (US)
Article number075501
JournalJournal of Physics Condensed Matter
Volume24
Issue number7
DOIs
StatePublished - Feb 22 2012

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Nanoribbons
Carbon Nanotubes
Graphite
Graphene
graphene
engineering
Core levels
Tensile strain
Passivation
passivity
shift
Electron transitions
Fermi level
Electronic properties
Density functional theory
Structural properties
Hydrogen
Energy gap
coverings
Carbon

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

Engineering the work function of armchair graphene nanoribbons using strain and functional species : A first principles study. / Peng, Xihong; Tang, Fu; Copple, Andrew.

In: Journal of Physics Condensed Matter, Vol. 24, No. 7, 075501, 22.02.2012.

Research output: Contribution to journalArticle

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