A First-Principles Study of C3 N Nanostructures: Control and Engineering of the Electronic and Magnetic Properties of Nanosheets, Tubes and Ribbons.

Abstract

Using first-principles calculations we systematically investigate the atomic, electronic and magnetic properties of novel two-dimensional materials (2DM) with a stoichiometry C3 N which has recently been synthesized. We investigate how the number of layers affect the electronic properties by considering monolayer, bilayer and trilayer structures, with different stacking of the layers. We find that a transition from semiconducting to metallic character occurs which could offer potential applications in future nanoelectronic devices. We also study the affect of width of C3 N nanoribbons, as well as the radius and length of C3 N nanotubes, on the atomic, electronic and magnetic properties. Our results show that these properties can be modified depending on these dimensions, and depend markedly on the nature of the edge states. Functionalization of the nanostructures by the adsorption of H adatoms is found induce metallic, half-metallic, semiconducting and ferromagnetic behavior, which offers an approach to tailor the properties, as can the application of strain. Our calculations give insight into this new family of C3 N nanostructures, which reveal unusual electronic and magnetic properties, and may have great potential in applications such as sensors, electronics and optoelectronic at the nanoscale.