Paper GR+TF+NS-ThA6
Quantum Transport Properties of Modified Graphene Nanoribbons with Boron Nitride Domains at the Nanoscale
Thursday, November 3, 2011, 3:40 pm, Room 208
Carbon-based systems are being widely investigated as potential candidates for nanoelectronic interconnects and transistors. The control of electric current is, therefore, an important challenge in nanostructures engineering. The possibility of creating hybrid one-atom thick layers containing C, B and N atoms have attracted much attention as they can provide an efficient way to create new materials with properties complementary to those of graphene and h-BN. Here we present a theoretical methodology and study of charge transport through GNRs with BN domains randomly distributed along the ribbon surface. We resort to both first principles calculations, to obtain a suitable parametrization of the electronic structure, and a transport approach based on the ab initio results to explore conduction regimes through large and disordered systems. The quantum transport modeling is based on the Green’s function formalism, combining an iterative scheme for the calculation of transmission coefficients with the Landauer’s formula for the coherent conductance.
Our results describe how the conductance of the hybrid systems is altered as a function of incident electron energy and BN domain density. We explore the transport regimes comparing different degrees of BN doping and BN domain size for ribbons of various widths and lengths on the order of the micrometer. A comparison with other types of defects such as atoms in epoxy configuration and functional groups covalently attached to the ribbon surface will be also discussed.