SANTOS, M. S.; http://lattes.cnpq.br/8347852958852880; SANTOS, Maycon da Silva.
Resumo:
Graphene is a carbon allotrope consisting of a sheet composed of carbon atoms in a two-
dimensional hexagonal network, and with a thickness of only one atom. Two-layer
graphene is a purely two-dimensional material and consists of two stacked graphene
monolayers. Since its discovery, this material has been the focus of investigation by
several researchers, motivated by the material's excellent physical properties and its
promising potential for applications. Among these various forms, we have the graphene
bilayer rotated by an angle and intercalated with atoms, which was the object of study
of this research. Initially, a supercell rotated by an angle of 21,8° was constructed. And
using Density Functional Theory (DFT) inserted into the SIESTA computer codes. The
electronic properties of the structure with carbon atom intercalation in three different
positions, bridge, top and hollow, were calculated. The results pointed out higher stability
in the bridge case, and in the density of states we observed a peak at the Fermi energy,
and presence of flat bands in the band structure of the material at the Fermi level.
Finally, according to the literature (CODECIDO et al., 2019) these characteristics
indicate us a possibility that this system is a superconductor.
