Tetrahedral bonding in twisted bilayer graphene by carbon intercalation

Anindya Roy and Hridis K. Pal ()
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Anindya Roy: Materials Science & Engineering, Johns Hopkins University
Hridis K. Pal: Laboratoire de Physique des Solides, CNRS UMR 8502, Université Paris-Sud, Université Paris-Saclay

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 8, 1-6

Abstract: Abstract Based on ab initio calculations, we study the effect of intercalating twisted bilayer graphene with carbon. Surprisingly, we find that the intercalant pulls the atoms in the two layers closer together locally when placed in certain regions in between the layers, and the process is energetically favorable as well. This arises because in these regions of the supercell, the local environment allows the intercalant to form tetrahedral bonding with nearest atoms in the layers. Intercalating AB- or AA-bilayer graphene with carbon does not produce this effect; therefore, the nontrivial effect owes its origin to both using carbon as an intercalant and using twisted bilayer graphene as the host. This opens new routes to manipulating bilayer and multilayer van der Waals heterostructures and tuning their properties in an unconventional way.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-80141-5

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