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To assist the design of novel, highly efficient molecular junctions, a deepunderstanding of the precise charge transport mechanisms through these devicesis of prime importance. In the present contribution, we describe a procedure toinvestigate spatially-resolved electron transport through a nanojunction fromfirst principles, at the example of a nitro-substituted oligo-(phenyleneethynylene) covalently bound to graphene nanoribbon leads. Recently, wedemonstrated that the conductivity of this single-molecule-graphene-nanoribbonjunction can be switched quantitatively and reversibly upon application of astatic electric field in a top gate position, in the spirit of a traditionalfield effect transistor [J. Phys. Chem. C, 2016, 120, 28808-28819]. Thepropensity of the central oligomer unit to align with the external field wasfound to induce a damped rotational motion and to cause an interruption of theconjugated $\pi$-system, thereby drastically reducing the conductance throughthe nanojunction. In the current work, we use the driven Liouville-von-Neumann(DLvN) approach for time-dependent electronic transport calculations tosimulate the electronic current dynamics under time-dependent potential biasesfor the two logical states of the nanojunction. Our quantum dynamicalsimulations rely on a novel localization procedure using an orthonormal set ofmolecular orbitals obtained from a standard density functional theorycalculation to generate a localized representation for the different parts ofthe molecular junction. The transparent DLvN formalism allows us to directlyaccess the density matrix and to reconstruct the time-dependent electroniccurrent density, unraveling unique mechanistic details of the electrontransport.

Electronic Flux Density Maps Reveal Unique Current Patterns in a Single-Molecule-Graphene-Nanoribbon Junction