Molecular spintronics: destructive quantum interference controlled by a gate
Saraiva-Souza, A.; Smeu, M.; Zhang, L.; Souza Filho, A.G.; Guo, H.; Ratner, M.A.
Journal of the American Chemical Society 136(42): 15065-15071
The ability to control the spin-transport properties of a molecule bridging conducting electrodes is of paramount importance to molecular spintronics. Quantum interference can play an important role in allowing or forbidding electrons from passing through a system. In this work, the spin-transport properties of a polyacetylene chain bridging zigzag graphene nanoribbons (ZGNRs) are studied with nonequilibrium Green's function calculations performed within the density functional theory framework (NEGF-DFT). ZGNR electrodes have inherent spin polarization along their edges, which causes a splitting between the properties of spin-up and spin-down electrons in these systems. Upon adding an imidazole donor group and a pyridine acceptor group to the polyacetylene chain, this causes destructive interference features in the electron transmission spectrum. Particularly, the donor group causes a large antiresonance dip in transmission at the Fermi energy EF of the electrodes. The application of a gate is investigated and found to provide control over the energy position of this feature making it possible to turn this phenomenon on and off. The current-voltage (I-V) characteristics of this system are also calculated, showing near ohmic scaling for spin-up but negative differential resistance (NDR) for spin-down.