Abstract:The Electrical rectification properties of an asymmetric molecule's amine group and nitro group has been studied by placing the compound between two gold electrodes and using Extended Hückel, Parametric and non-equilibrium Green's function (NEGF) formalisms.The conductance of the device falls exponentially with an increased number of CH 2 moieties in the molecule. Current rectification was observed based on HOMO, LUMO gaps and potential drop across the molecules. The investigation of the spatial dispersion of … Show more
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