Effects of Soliton Creation on Transient Transport through a Polymer Chain

By using a nonadiabatic molecular dynamics method combined with the hierarchical equations of motion, we have investigated the nonequilibrium transient transport through a conjugated polymer chain. The polymer chain is described by the Su–Schrieffer–Heeger model, and its two ends are coupled with metal electrodes of different chemical potentials. In order to present the evolutions of the electronic injection and transport in the real-time domain, we have mainly discussed the dynamic relaxation processes of the excited states and transient transport currents. It is found that due to the existence of electron–phonon couplings in the conjugated polymers, creation of solitons not only affects the time of the system achieving the steady state but also leads to periodical oscillations of the steady-state transport currents with time in our simulations. Furthermore, with increasing applied bias voltage, the steady-state transport electronic current increases, which proved that the creation of the solitons can assist the electronic transport. These results have shown that the creation of the excited states is important in understanding the transport properties in organic nanostructures.