By applying nonequilibrium Green's function formalism combined with the first-principles density functional theory, we investigate the electronic transport in two molecular junctions constituted by a substituted oligo (phenylene ehtynylene) sand-wiched between two Au electrodes. Our calculations show that the weak molecule-electrode coupling is responsible for the observation of the negative differential resistance (NDR) effect in experiments. When the coupling is weak, the projected density of states (PDOS) of the molecule and the electrodes undergoes a mismatch-match-mismatch procedure, which increases and then decreases the transmission peak intensities, leading to a NDR effect. We also find that the localization/delocalization of the molecular orbitals and the change of charge state of the molecule have no direct relation with the NDR effect, because they change little as the voltage increases.
The effect of interchain coupling on the formation and the stability of a biexciton is studied in poly （p-phenylene vinylene） chains in the framework of the tight-binding approach. We obtain an intrachain exciton and biexciton as well as an interchain exciton and biexciton through a double-photon excitation.It is found that a biexciton is energetically favourable to two single excitons even when there exists an interchain coupling.There is a turnover value t⊥c of the interchain coupling for the formation of a biexciton,beyond which two excitons are combined into one biexciton.The binding energy of a biexciton is calculated to decrease with the increase of interchain coupling,which indicates that a biexciton is relatively stable in polymers with a weak interchain coupling.The conclusion is consistent with the experimental observations.In addition,a suggestion about how to improve the yielding efficiency or the formation of biexcitons in actual applications is given.
