Abstract
We present a comparative theoretical study of the electronic and thermoelectric properties of staggered and eclipsed ferrocene sandwiched between gold electrodes. These molecular junctions have been explored in two different configuration trans and cis conformation. In this work, we investigate the spin properties, in addition to thermoelectrical properties for all cases. Our results show that there is a variation in spin properties in staggered ferrocene when move from trans to cis configuration. However, in eclipsed ferrocene case there is no spin effects. Moreover, the room temperature electrical conductance in cis staggered ferrocene case is higher than other cases near the DFT Fermi energy. Furthermore, the thermopower of these junctions are rather high ranging about 150 µV/K. However, the thermoelectric figure of merit ZT of staggered ferrocene in cis configuration has the highest value with 1.06.
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