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Metal-string complexes in the quasi-1D framework may play an important rolein molecular electronics by serving not only as nanoscale interconnects butalso as active functional elements for nanoelectronic devices. However, becauseof the potential volumetric heat generation across such nanojunctions, thecircuit stability becomes often a major concern, which necessitates to studythe heat transport properties at the molecular-scale. Here we report thethermoelectric behavior of various tr-nuclear metal-string complexes,$[M-M-M](dpa)_4(NCS)_2$ for $M \in \{Cr,Ru\}$, bridging Au(111) nanowires asnanoelectrodes. Based on our charge transport analysis from\textit{first-principles}, we find that the dominant transmission peaks tend tomove away from the Fermi level upon systematic rutheniation in chromium-basedmetal-string complexes due mainly to the coupling of $\pi^{*}$ orbitals from Ruand $\sigma_{nb}$ orbitals from Cr. Such type of a metal-string junction canalso exhibit strong Coulomb interaction so that its thermoelectric behaviorbegins to deviate from the Wiedemann-Franz law. Our results further suggestthat metal-string complexes can render better thermoelectric devices especiallyat the molecular-scale with the thermopower as high as 172 $\mu V/K$ at 300 K.Considering the contributions from both electrons and phonons, even a high\textit{figure of merit} of $ZT \sim 2$ may be attained for Cr-Cr-Cr basedmetal-string molecular junctions at room temperature. Resonant enhancement inthe thermoelectric efficiency appears to occur in such systems throughalteration of inter-dot electrostatic interactions, which can be controlled byincorporating Cr and Ru atoms in such tri-nuclear metal-string complexes.

Theoretical insight into the thermoelectric behavior of tri-nuclear metal-string complexes laced with gold nanoelectrodes: A first-principles study