AbstractThe transport properties of molecular wire comprising of B40 fullerene are investigated by employing density functional theory (DFT) and non-equilibrium green’s function (NEGF) methodology. The quantum transport is evaluated by calculating the density of states, transmission spectra at various bias voltages, molecular energy spectra, HOMO-LUMO gap, current–voltage curve, and transmission pathways. In context to its properties, results show that by increasing the length of molecular wire, the device exhibits rectification ratio and prominent NDR behavior. I–V curve scrutinizes that as the length of wire is increased the curve becomes non-linear. This non-linear behavior is more prominent in the case when the length of wire is increased up to six fullerene cages significant rectification ratio (R.R) and negative differential resistance (NDR) comes into the picture. The excellent negative differential resistance ensures that a device with at least six molecular wires can be used as a tunnel diode.
Graphic abstract
Non-trivial length dependence of the conductance and negative differential resistance in atomic molecular wires
