PINTO, A. K. M.; http://lattes.cnpq.br/6342523428580558; PINTO, Allan Kleyton Muniz.
Résumé:
Graphene are films of ultrafine graphite; graphene and its bilayer remain the focus of
investigation by researchers, motivated by their new physical properties and the promising
potential for applications. Experimental research allowed the preparation and study of
systems with a single layer or with several layers of graphene. But the systems
that draw the most attention are the graphene monolayer and the graphene bilayer, because
both have similar properties, for example, both have zero gap, and the orbitals
7r orthogonal to graphene pianos are responsible for their electronic properties.
However, both also differ. Graphene bilayer in particular
draws attention mainly because of the vulnerability of its prohibited band, which can
be easily opened when applying a difference in electrostatic potential between
the two layers introduced, either by chemical doping or by applying tension.
We use calculations of first principles, based on the theory of the functional
density (DFT), using the method of the total potential of linearized plane waves and
augmented (FP-LAPW), which are inserted in the WIEN2k codes, to investigate
the structural, electronic and magnetic properties of the graphene bilayer, in which
C and N atoms are intercalated. Atoms initially inserted in the interval between
the monolayers will finally be adsorbed by one of the graphene monolayers,
resulting in a difference in electrostatic potential between the two layers and, in
Then, an energy band full of impurity states opens. The
states located around the Fermi energy level can induce the magnetism of
Stoner to the C and N atoms of the systems. The magnetic moment in the interspersed N system and
essentially contributed by the N atom, whereas in the intercalated C system, the
Graphene bilayer also become magnetic. In addition, cargo transfer
in the graphene bilayer for the interspersed atoms occurs close to the energy level of
Fermi which shows the behavior of a metallic system.
