Proceedings of September Meeting 2016 (NFM16)
Publication date: 14th June 2016
First principles mechanistic investigations of field-induced switching in an oligo-(phenylene ethynylene) derivative attached to graphene nanoribbon leads are presented. It was shown that torsion of the oligomer unit causes an interruption of the conjugated π-system along the nanoribbon direction, thereby drastically reducing the conductivity of the graphene wire. In this contribution, we investigate the dynamical aspects associated with the switching process, with particular emphasis on vibrational energy redistribution. First, a model Hamiltonian for the reaction path coupled to the phonons of the nanoribbon leads is parametrized using density functional theory calculations. The conformational change to access the energetically unfavored structure is induced by applying an external static electric field in the spirit of a traditional field effect transistor. Using the reduced density matrix formalism, we perform ground state quantum dynamics to simulate the complete switching cycle. The process is found to be quantitative and reversible for experimentally accessible gate voltages. Analysis of the energy flow during the switching process reveals that energy is mainly dissipated to only a few torsional modes of the graphene nanoribbon frame. From our simulations, we can infer that reducing the moment of inertia of the central rotating unit should increase the switching rate in the transistor.
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