Electronic properties of Penta-P2X (X= C and Si) nanoribbons: Density functional theory

Abstract

In this work, using the density functional theory, the electronic properties of pentagonal P2C and P2Si nanoribbons have been investigated. These properties include the optimal structural parameters, cohesive energy, electronic band structures, total density of states, and the partial density of states. The results indicated that pentagonal nanoribbons have diverse electronic and magnetic properties depending on their width and edge configuration. The calculations showed that the electronic properties of these pentagonal nanoribbons vary from semiconducting to half-metallic concerning edge structure, suggesting their potential for application in spintronic. Following the hydrogenation of the nanoribbons' edges, a metallic-to-semiconducting transition was observed. These findings provide the potential of Penta-P2C and Penta-P2Si nanoribbons in fabricating next-generation electronic and magnetic devices.