Morphology pursuance in C20 fullerene molecular junction: ab initio implementation

Abstract

In this paper, we implement the [Formula: see text] fullerene-based molecular junction formed with two different types of geometric electrodes employing Keldysh’s non-equilibrium Green’s function formalism combined with density functional theory. The geometric electrodes with a knife and flat edges are stringed to the fullerene molecule to determine the impact of morphology in the electrode–molecule interface region. We investigate the density of states, transmission spectrum, molecular orbitals, current and differential conductance characteristics at discrete bias voltages to get the insight about various transport phenomena in these morphed fullerene junctions. The results show that current and conduction are higher in magnitude in the [Formula: see text] fullerene when sandwiched between the pair of flat-edged electrodes. Thus, the flat-edged electrodes are acting as the supporting electrodes in the quantum conduction process, not overshadowing the role of molecule within a device configuration, unlike the knife-edged electrodes. Hence, the ideas and results pursued in this research paved another step in the field of “Geometronics”.