Dynamics of charge transfer in molecular switches

With impurity molecules working as switches, the charge transfer on a single conducting polymer chain is studied. The chain is modeled by a modified tight-binding Hamiltonian extended to include the effects of an external field and the parameters of the switching molecules. The charge transfer through the sites that work like a switch is analyzed by the numerical integration of the equations of motion. Two basic types of molecular switches are studied: single and pairs of donor—acceptor molecules bonded to the chain. The main differences between these two models of switches are determined. We have found that the single radical switch has an anisotropic character and only works for solitons with the same parity of bonding site. For the donor—acceptor pair we have encountered that the chain offers a wider range of devices, from simple switches to perfect molecular rectifiers. The influence of the parameters of the molecules on the charge transfer and the changes they must undergo to characterize the molecular switch are obtained. The role of the length of separation between the sites where the donor and acceptor molecules bond is clarified. The optimum switch configuration is determined.