A recursive Green’s function method to study of monatomic gas adsorption effects on conductivity in a graphene nanoribbon

In this work, we present a recursive Green’s function method to calculate electronic transport of armchair graphene nanoribbon (AGNR) and zigzag graphene nanoribbons (ZGNRs) quantum wires with randomly adsorption of monatomic gas molecules, which attached to two semi-infinite metallic leads. This model reduces numerical calculations time and enables us to use Green’s function method to investigate transport in a supperlattice device. The calculations based on the Landauer-type formula within the tight-binding approximation, which the recursive Green’s function method is used to solve inhomogeneous differential equations. The effects of monatomic gas molecules adsorption on electronic conductance properties are studied for various length and wide size of wire. Our numerical results show that the transport properties are strongly affected by the quantum interference effect, the lead interface geometry to the device and also adsorption of gas molecules on GNR sheets. By controlling the type of contact and wire geometry, this kind of system can explain the antiresonance states at the Fermi energy. The results can be used to control and engineer the graphene-based systems.

► We have investigated transport in a Lead-GNR junction with randomly adsorption of gas molecules.
► A recursive Green’s function method is applied, which reduces the calculations time.
► Sensitivity of transport on the length and wide size of wire is shown.
► The results are affected by the quantum interference and adsorption of gas molecules.
► The structure show the antiresonance states.