First-principles analysis of the effect of contact sites on electronic transport properties of diaminofluorene

The effects of atop, hollow, bridge and adatom contact sites on the electronic transport properties of a single diaminofluorene molecule connected to gold electrodes are studied by using nonequilibrium Green's functions in combination with the density functional theory. Computational results were analyzed to identify the contact site utilized in the experiment of Lu et al. (2009) [26]. Current–voltage curves were also examined. The rectifying behavior of diaminofluorene was observed in the atop, hollow and bridge contact sites. The highest occupied molecular orbital, the lowest unoccupied molecular orbital and transmission spectra were used in determining the various electronic transport properties of diaminofluorene.