Dependence of the conduction of a single biphenyl dithiol molecule on the dihedral angle between the phenyl rings and its application to a nanorectifier

The transport properties of a biphenyl dithiol (BPD) molecule sandwiched between two gold electrodes are studied using the nonequilibrium Green's function method based on the density functional theory. In particular, their dependence on the dihedral angle (phi=90 degrees -180 degrees ) between two phenyl rings is investigated. While the dihedral-angle dependence of the density of states projected on the BPD molecular orbitals is small, the transport properties change dramatically with phi. The transmission at the Fermi energy exhibits a minimum at phi=90.0 degrees and greatly increases with phi. The ratio of the maximum obtained at phi=180 degrees to the minimum exceeds 100. As an application of this characteristic transport behavior, a BPD molecule functionalized with NH(2) and NO(2) groups is considered. It is found that this molecule works as a nanorectifier.