Tuning the Thermoelectric Properties of Ferrocene Molecular Junctions

The calculations of thermoelectric and transport properties have been carried out by using the SIESTA implementation of density functional theory (DFT), with a generalized gradient functional approximation (GGA-PBE) for the exchange and correlation functionals. In this work we have compared the thermoelectric properties of FeCP with two different configurations. The results show that the spin-dependent transport properties can be affected by the molecular structure and the substitution of the terminal thiol groups plays an important role on the spin-dependent transmission of the molecular junctions. Meanwhile, electrical conductance and thermal conductance also affected. The thermoelectric properties of Ferrocene (FeCp2) for these two different configurations have been compared. Thus, all these transport properties are combined to produce a good value of the room-temperature figure of merit ZT.