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The Effect of the Fermi Energy on the I-V and G-V Characteristics of Molecular Wire

The effect of the Fermi level position Ef on the electron transport of different molecular assembly system (MAS) conformations is investigated. The model contains up to six 1,4-dithiolbenzene (DTB) molecular under fixed intermolecular distance d=3.9 Å. The simulation results show that with Ef near the HOMO-LUMO mid gap, the curves show only 3 modes of operation: 1) the conductance gap region (CG); 2) the linear region; and 3) the saturation region. More than 3 different regions of operation were observed when Ef becomes close to LUMO. The threshold voltage Vth, the conductance gap and VIP decrease, while the conductance peak increases. More importantly, in addition to the effect of physical parameter N, which involves the -orbital interactions, enhancing the -orbital interactions strength by reducing HLG, the Fermi level position is another important factor in determining the current flow.