Electronic transport properties of a kind of phenylacetylene compound-- （4-mercaptophenyl）-phenylacetylene are calculated by the first-principles method in the framework of density functional theory and the nonequilibrium Green＇s function formalism. The molecular junction shows an obvious rectifying behaviour at a bias voltage larger than 1.0 V. The rectification effect is attributed to the asymmetry of the interface contacts. Moreover, at a bias voltage larger than 2.0 V, which is not referred to in a relevant experiment [Fang L, Park J Y, Ma H, Jen A K Y and Salmeron M 2007 Langmuir 23 11522], we find a negative differential resistance phenomenon. The negative differential resistance effect may originate from the change of the delocalization degree of the molecular orbitals induced by the bias.
Photoexcitation of a neutral soliton will create a polaron and a charged soliton. According to a tight-binding model and a nonadiabatic method, we investigate the dynamical process of these two photogenerated charge carriers in an external electric field. It is found that the polaron and the soliton can pass through each other, which excludes the possibility of carrier recombination that usually occurs in existing organic solar cells. The results indicate a more efficient way to realize the optoelectric conversion by photoexciting polymer materials with soliton defects. On the other hand, it is found that solitons take on greater stability than polarons during collision.
