A First-Principles Study of C₃N Nanostructures: Control and Engineering of the Electronic and Magnetic Properties of Nanosheets, Tubes and Ribbons

Graphical Abstract

Ab initio calculations on the recently synthesized 2D material C₃N in various nanostructures, including nanoribbons, nanotubes, nanosheets, and multilayers, show that the electronic and magnetic properties can be very diverse, and that by applying strain, an electric field, charging, and H-atom adsorption, these properties can be changed to induce a metallic, half-metallic, semiconducting, and magnetic behavior. This new family of C₃N nanostructures may have potential applications in sensors, electronics, and optoelectronic technologies.

Abstract

Using first-principles calculations we systematically investigate the atomic, electronic and magnetic properties of novel two-dimensional materials (2DM) with a stoichiometry C₃N 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 C₃N nanoribbons, as well as the radius and length of C₃N 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 C₃N nanostructures, which reveal unusual electronic and magnetic properties, and may have great potential in applications such as sensors, electronics and optoelectronic at the nanoscale.