Estudo ab initio das propriedades eletrônicas e estruturais das nanofitas de grafeno com ilhas de BN

Abstract

Nanoscale material, composed of carbon, boron, and nitrogen atoms, have unique properties and can be useful in the development of new technologies. In this work, we have used first-principle calculations based on the formalism of the density functional theory, as implemented in the SIESTA code, to describe the structural and electronic properties of nanomaterials composed of carbon, boron, and nitrogen. In this work, we investigated the structural, and electronic properties of hybrid nanoribbons, where carbon ribbons with specific widths, obtained from the graphene plane, were doped with hexagonal islands of boron nitride and hydrogen atoms at the edges. We found that these structures showed stability when evaluating the formation energy. Therefore, based on these results, we can also consider the possibility of applications of these nanostructures in electronic devices.