Optical switching of electric charge transfer pathways in porphyrin: a light-controlled nanoscale current router

We introduce a novel molecular junction based on a thiol-functionalized porphyrin derivative with two almost energetically degenerate equilibrium configurations. We show that each equilibrium structure defines a pathway of maximal electric charge transfer through the molecular junction and that these two conduction pathways are spatially orthogonal. We further demonstrate computationally how to switch between the two equilibrium structures of the compound by coherent light. The optical switching mechanism is presented in the relevant configuration subspace of the compound, and the corresponding potential and electric dipole surfaces are obtained by ab initio methods. The laser-induced isomerization takes place in two steps in tandem, while each step is induced by a two-photon process. The effect of metallic electrodes on the electromagnetic irradiation driving the optical switching is also investigated. Our study demonstrates the potential for using thiol-functionalized porphyrin derivatives for the development of a light-controlled nanoscale current router.