Abstract
Based on non-equilibrium Green's function and density functional theory, a first-principles study of the transport properties of a molecular device is performed. This device is composed of two octacene molecules separated by a ethyl barrier, which are then linked to Ag leads through thiolates. The device shows low bias negative differential resistance effect with dual-peaks, which may be useful for designing molecular devices with low power-dissipation and multi-function in the future.
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