The comparative study in transport properties of furan, thiophene and selenophene dithiols in nano electronic

The electron transport properties of furan, thiophene and selenophene dithiols based molecular wires through two electrodic systems using non-equilibrium Green’s functions technique (NEGF) are investigated. The electron transport of the above systems is systematically studied by analysis of transmission function, density of states, current–voltage characteristics, and conductance of the systems. The maximum current is occurred at the vicinity of 2.0 V and the values are 90.37, 98.82 and 100.31 μA for furan, thiophene and selenophene dithiols, respectively. These results can be attributed to the molecular projected self consistent Hamiltonian (MPSH) of two electrodic systems with different molecules at different bias voltage and also to quality of resonance of π electrons of heterocyclic ring. We can foresee that the furan, thiophene, and selenophene dithiols can be applied at electronic devices because of switching the high and low current.

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► Transport properties of furan, thiophene and selenophene dithiols studied.
► DFT combined non-equilibrium Green’s function (NEGF) technique used in this study.
► In all cases, the NDR feature observed at bias voltages higher than 2.0 V.
► Current passing through the selenophene molecule is greater than the two other.
► MPSH results are in agreement with I/V curve, DOS and transmission spectra.