Effects of dimerization and spin polarization on the conductance of a molecular wire

Abstract

We have studied the effects of dimerization on the energy levels of a one-dimensional molecular chain attached between two electrodes. Analytic expressions for the change in energies in the presence of a small perturbing external potential have been obtained for the three limiting cases: (a) uniform, (b) partially dimerized and (c) completely dimerized chains. We find that the presence of dimerization enhances the mixing between low-lying energies in the system resulting in a situation conducive to showing negative differential resistance (NDR) in the current-voltage characteristics. The effect of spin-polarized molecule-electrode couplings on a dimerized chain has also been studied, where both spin-parallel and spin-antiparallel current show NDR behaviour. Strong dimerization however is found to destroy the spin-valve effects that are most essential for spintronic devices.