Estudo por primeiros princípios de nanotubos BxCyNz

Abstract

BxCyNz hybrid materials have different properties compared to their compounds pure carbon and boron nitride. Such materials can be applied in new technologies. In the present work, we perform first principles calculations through Density Functional Theory applied by the SIESTA code, seeking analysis of electronic, optical and structural properties for nanotubes doped with h-BN islands. We consider two types of hybrid nanotubes, with zigzag edges and armchair edges, prioritizing that both structures had approximate diameter. Analyzing the formation energy, we observed that the structures present good stability, which is inversely proportional to the number of h-BN islands, with the structures with the highest concentration being more stable. There was a clear change of electronic character for armchair nanotubes, the doping presented structures with semiconductor behavior. Structures with islands have different numbers of H and B present metallic behavior. Regarding optical properties, the structures armchair showed absorption peaks and high reflectivity in infrared after introduction of the islands.