Abstract
Abstract In this work, we propose fullerene molecule C20 as an anchor to fabricate a robust aromatic molecular junction. The electron transport properties of this fullerene terminated aromatic molecular device at zero bias and finite bias voltage are investigated by using non-equilibrium Green's function combined with density functional theory. Device density of states, transmission spectrum, molecular projected self-consistent Hamiltonian (MPSH) eigen states, mulliken population, I V and G–V characteristics conclude the electron transport through inelastic tunneling due to shifting of molecular orbitals (MOs) with bias voltage. This transition of MOs leads to variation in the injection gap and HOMO–LUMO gap, which modifies the current and conductance spectrum. The studied MPSH states emphasise the role of fullerene anchors in binding anthracene molecule with gold electrodes. These simulated results are in good agreement with the experimental results, demonstrating the suitability of C20 fullerenes as anchoring groups.
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