Investigação de Primeiros Princípios da Bicamada de Grafeno Intercalado com Átomos de C e N.

Abstract

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.