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Thermopower of molecular junctions is sensitive to details in the junctionand may increase, decrease, or saturate with increasing chain length, dependingon the system. Using McConnell's theory for exponentially suppressed transporttogether with a simple and easily interpretable tight binding model, we showhow these different behaviors depend on the molecular backbone and its bindingto the contacts. We distinguish between resonances from binding groups orundercoordinated electrode atoms, and those from the periodic backbone. It isdemonstrated that while the former gives a length-independent contribution tothe thermopower, possibly changing its sign, the latter determines its lengthdependence. This means that the question of which orbitals from the periodicchain that dominate the transport should not be inferred from the sign of thethermopower but from its length dependence. We find that the same molecularbackbone can, in principle, show four qualitatively different thermopowertrends depending on the binding group: It can be positive or negative for shortchains, and it can either increase or decrease with length.

Understanding the length dependence of molecular junction thermopower