Theoretical Study of Electronic Properties of Nanostructures Composed of Blue Phosphorene and Graphene Sheet

Abstract

In this study, structural and electronic properties of the single-layer structure of Graphene, the single-layer structure of blue Phosphorene, the two-layer structure of blue Phosphorene/Graphene, the three-layer structure of blue-Phosphorene/Graphene/blue-Phosphorene and the three-layer structure of Graphene/blue-Phosphorene/Graphene have been investigated. The calculations are conducted based on the density functional theory (DFT) and using SIESTA code and generalized gradient approximation (GGA). The results show that the single-layer structure of Graphene reveals quasi-metallic behavior, and the single-layer structure of blue Phosphorene exhibit semiconducting behavior. Two - and three-layer structures of Graphene and blue Phosphorene have a metallic behavior. Total energy and structural stability have also been investigated.