Analyzing Porphine Based Molecular Junctions with Cu, Ag, Au Electrodes

As the nature of electrodes affects the electronic transport of molecular device, we employed Extended Hückel Theory based Non-Equilibrium Green's Function for evaluating the ballistic performance of an interesting molecule-porphine. We scrutinized this organic molecule by sandwiching it within 1B elements, i.e., copper, silver and gold electrodes of (001) miller planes. The quantum transport properties specifically, chemical potential, device density of states, molecular energy spectrum and transmission spectrum were analyzed for the multifarious voltages from –1 V to +1V. The results concluded that current and conductance characteristics were of highest magnitude when porphine was stringed to copper electrodes. Also the molecular junction with the copper electrodes showed transmission in both the positive and negative bias in contrast to the other two configurations that had higher current flow in either positive or the negative voltage range.