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Abstract
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We computed the electronic transport properties of a structure analogue to graphene monoxide using combining non-equilibrium Green's function (NEGF) and density functional theory (DFT) methods. These properties were transmission spectrum and current-bias voltage characteristics, along with density of states (DOS) and projected density of states (PDOS) of the electrodes and central molecules. We found that the computed current values in considered bias potentials had the rectification behavior and included a negative differential resistance (NDR) region. We interpreted these properties using the relative localization and delocalization of molecular projected self-consistent Hamiltonian (MPSH) orbitals
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