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.

通过分子纳米级结的电子和声子传输的研究是开发用于冷却和将废热转化为电能的改进的高性能热电材料的基本步骤之一。在此，研究了含有二价离子Fe，Ni和Co（二茂铁，镍茂金属和钴茂金属）的茂金属的电和热电性能。这是通过计算电子和声子传输系数以及电导率和塞贝克系数来实现的。分析结果表明，可以通过金属取代来调节电导率，并且由于该分子家族中的电子所引起的热导率依次为镍茂>二茂铁>钴茂。相反，声子对这些结的热导率的贡献对金属原子的选择非常不敏感。金属替代物有可能改变热电的符号和幅度。