Effects of the Bridging Bond on Electronic Transport in a D-B-A Device

By using density functional theory combined with a nonequilibrium Green's functions approach, the electronic transport properties of different bridges connecting benzene-based heterojunction molecular devices are investigated. We focus on the effects of the bridging bond polarity and its bond length. Our results show that the polar bond plays a significant role in determining the overall conductance of the molecular devices. The effects of a current plateau and the negative differential resistance can be observed. These simulation results suggest that the proposed models may be helpful for designing practical molecular devices.