Half-metallicity in graphitic C3 N4 nanoribbons: An ab initio study

Abstract

The stability, the electronic and the magnetic properties of the hydrogen-terminated zigzag graphitic C3N4 nanoribbons (ZCNNRs) were investigated by using first-principles computations. The semiconductor to half-metal transition could be realized by controlling the hydrogen content of the environment, which is independent of nanoribbon width. The semiconducting ZCNNRs are stable at low hydrogen pressure, while the ZCNNRs are half-metallic at high hydrogen concentration. The hydrogenation acts as the electron doping at high concentration, which significantly alters the electronic and magnetic properties of ZCNNRs. The transition metal-free magnetism in ZCNNRs endows them many applications in novel integrated functional nanoelectronic devices, especially spintronics.