Estudo teórico sobre as propriedades eletrônicas de nanoestruturas de Carbono e H-BN

The study of nanomaterials has consolidated as a new revolution in the scientific environment. Among the most investigated nanostructures currently are the derivatives of carbon and hexagonal boron nitride (h-BN). Graphene for example it is a hexagonal two-dimensional lattice formed only by carbon atoms. In this sense, we investigated the formation energy and the electronic structure of a graphene plane, a h-BN plane, as well as, four nanocones, with disclination of 60° each, two of them derived from graphene and two derived from h-BN. These investigations were made through the SIESTA Code, a free software that uses first-principles methods, based on Density Functional Theory (DFT), as a parameter for its execution. From observations it was possible to identify which nanostructures showed greater stability, depending on the atomic organization of their respective crystal lattices. In the investigated nanomaterials we realized that both the formation energy per atom and the electron density varied noticeably in function of the different atomic arrangements. Regarding the electrical conductivity, the structures researched presented good agreement with the literature, thus reaffirming the applicability of these nanomaterials in electronic devices.