First-principles study on the transport properties of phenyl dithiol oligomers

We present first-principles studies on the transport properties of oligomers, polyphenyl dithiol, PP(n)DTs, sandwiched between two Al(1 0 0) electrodes. The variation of the current–voltage curve for PP(2)DT in different tilt angles is investigated systematically. The results indicate that PP(2)DT can be functioned as a molecular switch controlled by molecular conformation. We also study the variation of the equilibrium conductance and current–voltage properties of PP(n)DT as a function of n.