Electronic Transport through Au-contacted PEEB

Abstract Transport through the organic molecule 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB) has been investigated using Density functional Theory (DFT) and the Non-Equilibrium Green's Function (NEGF) approach in order to explain results of experiments employing the mechanically controlled break junction (MCBJ) technique. The molecule was studied with various terminal groups (NH₂, SH and CN) which lead to different conductance values when attached to Gold electrodes. The effect of different contact geometries was studied in simulations, allowing predictions on the most likely contact geometries occurring in experiments.