Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted between Pt and Pd electrodes: First-principles study

Using first-principles calculations, we study the electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules sandwiched between two Pt(111) and Pd(111) electrodes. For these metal-molecule-metal systems, we calculate the total and local density of states and the charge transfers. Our results suggest that the tunneling is the dominant mechanism of charge transport. By inducing a shift of the Fermi level of about 2 eV via an additional gate electrode, the electronic transmission could be significantly increased through the metal-1-4, phenylene diisocyanide-metal systems, but a higher voltage would be required in the metal-1-4, dicyanobenzene-metal devices.