Contact conductance of a graphene nanoribbon with its graphene nano-electrodes

摘要

Electronically contacted between two graphene nano-electrodes, the contact conductance (G(0)) of a graphene nanoribbon (GNR) molecular wire is calculated using mono-electronic Elastic Scattering Quantum Chemistry (ESQC) theory. Different nano-electrode contact geometries are considered ranging from a top face to face van der Waals contact to an adiabatic funnel like planar chemical bonding. The Tamm state contributions to the GNR-graphene nano-electrode electronic interactions are discussed as a function of the molecular orbital hybridization. Contrary to the common belief, the adiabatic-like triangle shaped contact nano-graphene electrode does not provide a large G(0) as compared to the abrupt contact geometry. The abrupt contact geometry is even worth than a top face to face van der Waals electronic contact with a metal.