Ab Initio Study of Electronic Properties of Zigzag Graphene Nanoribbon Doped with B, N, and P

Abstract

Graphene, the mother of carbon nanostructures with its 2D character, has been extensively studied for its outstanding structure, electronic, optical, and magnetic properties. A great deal of effort has been placed on tuning the bandgap of graphene nanoribbons which are quasi-one-dimensional structures of graphene. The present work envisages ab initio calculations on the geometry and electronic properties of zigzag graphene nanoribbon ZGNR (N5) together with Boron (B), Nitrogen (N), and Phosphorus (P) as dopants. The band structure of ZGNR (N5) shows a metallic (Eg = 0 eV) transition, whereas, B, N, P doped ZGNR (N5) systems show a semiconducting (Eg > 0 eV) behavior in the band structure. The influence of doping on the Fermi level together with variations in the structure and electronic properties has been investigated. The study was carried out by varying the concentrations of B, N, P dopants from 1.11% to 4.44% in ZGNR (N5) systems and will be utilized to fabricate ZGNR (N5) based nanoelectronic devices.