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 journalArticlepeer-review

7 Citations (Scopus)


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
Issue number28
Publication statusPublished - 2016

All Science Journal Classification (ASJC) codes

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


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