The length modulation of electron transport properties for molecular devices based on fused oligothiophenes has been investigated theoretically using a combination of non-equilibrium Green's functions and first-principles density functional theory. The results show that the lengths of the molecules have a distinct influence on the position of negative differential resistance (NDR) of the molecular devices. By exploring the effect on transmission properties of substituent groups, hexathieno[3,2-b:2′,3′-d]thiophene with –NH2 and –NO2 substituents (model L) can be regard as a good candidate of multifunctional molecular device, which shows excellent rectifying performance (the largest rectification ration is 14.3 at 1.2 V) and clear NDR behavior (at 1.4 V).
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