Issue 28, 2016

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.

Graphical abstract: Substrate-induced structures of bismuth adsorption on graphene: a first principles study

Article information

Article type
Paper
Submitted
19 May 2016
Accepted
20 Jun 2016
First published
20 Jun 2016

Phys. Chem. Chem. Phys., 2016,18, 18978-18984

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

S. Lin, S. Chang, H. Chen, S. Su, J. Huang and M. Lin, Phys. Chem. Chem. Phys., 2016, 18, 18978 DOI: 10.1039/C6CP03406C

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