A Computational Study on the Electronic Properties of Armchair Graphene Nanoribbons Confined by Boron Nitride

Abstract

In this paper, we present a computational study on the electronic and charge transport properties of armchair boron nitride-confined graphene nanoribbon structures. We compare the electronic bandstructure of hydrogen passivated armchair graphene nanoribbons (AGNRs) with the bandstructure of boron nitride-confined AGNRs. Our study reveals that due to the energy gap opening in (3p+2) AGNRs in these novel hybrid structures and the possibility of realizing parallel arrays of semiconducting and isolating nanoribbons in them, they can be considered as better candidates for electronic applications than hydrogen passivated AGNRs. We also calculate the charge transmission probability and density of states in these nanostructures and investigate their behavior under different biases. In doing so, we have used the non-equilibrium Green's function formalism to solve the Schrödinger equation and have coupled it to a two-dimensional Poisson-solver for treating the electrostatics of the system.