DFT-NEGF study of transport properties and NDR behavior in fused furan and thiophene dimmers

The nonequilibrium Green's function approach in combination with density-functional theory is used to perform quantum mechanical calculations of the electron transport properties of furan and thiophene dimmers. Both the molecular systems have two S-linker and translated into the Gold junction with (1 1 1) surfaces. The studied molecular junctions at zero bias voltage are HOMO-based junctions and currents through these systems are driven by hole transport. The current–voltage characteristics of the both studied molecular junctions illustrate that negative differential resistance (NDR) feature is observed over the bias voltage of 2.0 V. Higher conductivity of fused furan dimmer and NDR character have been explained by the monitoring of the transmission resonance peak across the bias window against varying bias voltages.