Abstract
The investigation of electron and phonon transport via molecular nanoscale junctions is one of the fundamental steps in the development of improved high-performance thermoelectric materials for cooling and converting waste heat into electricity. Here, the electrical and thermoelectric properties of metallocenes containing divalent ions Fe, Ni, and Co (ferrocene, nickelocene, and cobaltocene) were investigated. This was achieved by calculating the electronic and phononic transmission coefficients together with the electrical conductance and Seebeck coefficient. The analysis results suggest that the electrical conductance can be tuned by metal substitution, and the thermal conductance due to the electrons across this family of molecules take the order nickelocene > ferrocene > cobaltocene. In contrast, the contribution of phonons to the thermal conductance of these junctions is very insensitive to the selection of the metal atom. Metal substitution has the potential to change both the sign and the amplitude of thermopower.
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