Abstract
Based on nonequilibrium Green’s function method in combination with density functional theory, we study the electronic transport properties of dipyrimidinyl-diphenyl molecules embedded in a carbon atomic chain sandwiched between zigzag graphene nanoribbon and different edge geometries C2N-h2D electrodes. Compared with the graphene electrodes, the C2N-h2D electrode can cause rectifying and negative differential resistance effects. For C2N-h2D with zigzag edges, a more remarkable negative differential resistance phenomenon appears, whereas armchair-edged C2N-h2D can give rise to much better rectifying behavior. These results suggest that this system can be potentially useful for designs of logic and memory devices.
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