Substrate-induced structures of bismuth adsorption on graphene: A first principles study

Shih Yang Lin, Shen Lin Chang, Hsin Hsien Chen, Shu Hsuan Su, Jung Chun Huang, Ming Fa Lin

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly deformed monolayer graphene are all simulated. Adatom arrangements are thoroughly studied by analyzing the ground-state energies, bismuth adsorption energies, and Bi-Bi interaction energies of different adatom heights, inter-adatom distance, adsorption sites, and hexagonal positions. A hexagonal array of Bi atoms is dominated by the interactions between the buffer layer and the monolayer graphene. An increase in temperature can overcome a ∼50 meV energy barrier and induce triangular and rectangular nanoclusters. The most stable and metastable structures agree with the scanning tunneling microscopy measurements. The density of states exhibits a finite value at the Fermi level, a dip at ∼-0.2 eV, and a peak at ∼-0.6 eV, as observed in the experimental measurements of the tunneling conductance.

Original languageEnglish
Pages (from-to)18978-18984
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number28
DOIs
Publication statusPublished - 2016 Jan 1

Fingerprint

Bismuth
Adatoms
Graphite
bismuth
Monolayers
graphene
Buffer layers
adatoms
Adsorption
adsorption
Substrates
buffers
Nanoclusters
Energy barriers
Scanning tunneling microscopy
Fermi level
Electronic properties
Ground state
energy
nanoclusters

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Substrate-induced structures of bismuth adsorption on graphene: A first principles study",
abstract = "The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly deformed monolayer graphene are all simulated. Adatom arrangements are thoroughly studied by analyzing the ground-state energies, bismuth adsorption energies, and Bi-Bi interaction energies of different adatom heights, inter-adatom distance, adsorption sites, and hexagonal positions. A hexagonal array of Bi atoms is dominated by the interactions between the buffer layer and the monolayer graphene. An increase in temperature can overcome a ∼50 meV energy barrier and induce triangular and rectangular nanoclusters. The most stable and metastable structures agree with the scanning tunneling microscopy measurements. The density of states exhibits a finite value at the Fermi level, a dip at ∼-0.2 eV, and a peak at ∼-0.6 eV, as observed in the experimental measurements of the tunneling conductance.",
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Substrate-induced structures of bismuth adsorption on graphene : A first principles study. / Lin, Shih Yang; Chang, Shen Lin; Chen, Hsin Hsien; Su, Shu Hsuan; Huang, Jung Chun; Lin, Ming Fa.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 28, 01.01.2016, p. 18978-18984.

Research output: Contribution to journalArticle

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