Abstract
In present work, we have studied the electronic transport properties of a single diketopyrrolopyrrole molecule connected to the gold electrode or the zigzag graphene nanoribbon electrode via the benzene or the pyrene by performing first-principle quantum transport calculations. The results show that the conductance of the single diketopyrrolopyrrole molecular device can be modulated by changing the electrode. Remarkable negative differential resistance behavior can be found in the single diketopyrrolopyrrole molecular device with zigzag graphene nanoribbon electrode. In addition, we find that the anchoring groups play an important role in the magnitude of the device's current.
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