Transverse electric field as a controller of the magnitude of electric current through a doped anthracene island

In this work we propose a theoretical study of an interplay between impurities effects and transversal electric field (TEF) in charge transport through a two terminals device composed by a pure anthracene and a doped one. We use the Landauer approach, with the electronic structure treated at a density functional theory (DFT) level and model the self-energy with complex absorbing potentials. For the pure anthracene, the effect of the applied TEF is less significant than for the doped anthracene, where the dipole moment is high and the transverse field trends to rotate it. The changes in the geometry of the system alter the electronic structure in such manner that delocalized molecular orbitals can appear, thus opening transport channels. Our results reveal how the impurity on the anthracene island facilitates the control of the electrical current.