Ab Initio Study of the Magnetic and Electronic Properties of C6N6 Nanoribbons

ABSTRACT The effect of ribbon width and edge shape on the electronic and magnetic properties of C 6 N 6 nanoribbons has been examined using density functional theory (DFT). The results indicate that all the considered C 6 N 6 nanoribbons are energetically stable, and hydrogenation increases their stability while eliminating their magnetic properties. As the ribbon width increases, the energy gap decreases. The findings suggest that the band gap can be tuned by altering the edge shape and ribbon width. Consequently, the studied nanoribbons are promising candidates for optoelectronic and spintronic devices.