Abstract
Understanding the charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through one-dimensional (1D) molecular systems connected between two contacts is influenced by several parameters, such as the electronic structure of the molecule and the presence of disorder and defects. In this work, we have modeled 1D molecular wires connected between electrodes and systematically investigated the influence of both soliton formation and the presence of defects on properties such as conductance and the density of states. Our numerical calculations have shown that the transport properties are highly sensitive to the positions of both the solitons and the defects. Interestingly, the introduction of a single defect in the molecular wire that divides it into two fragments, both consisting of an odd number of sites, creates a new conduction channel at the center of the band gap, resulting in higher zero-bias conductance than for defect-free systems. This phenomenon suggests alternative routes for the engineering of molecular wires with enhanced conductance.
Highlights
Understanding the charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices
We model a molecular junction by connecting a 1D molecular wire between two electrodes
In order to estimate the influence of solitons on transport, we modeled a 1D molecular system consisting of an odd number of sites coupled with electrodes and examined the dependence of the transmission spectra, total density of states (DOS) (TDOS) and local DOS (LDOS) on the position of a soliton
Summary
We model a molecular junction by connecting a 1D molecular wire between two electrodes. We describe this molecular system using a standard tight-binding Hamiltonian HC [37,38,39,40] that considers only π orbitals. The tunneling between the central molecule and the left and right electrodes is represented by two matrix elements VL and VR. In the case of the molecular wires including metal atoms [42, 43], where s-, p- and/or d-orbitals play a role in charge transport, those orbitals have to be taken into account
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