Thermoelectric efficiency in nanojunctions: A comparison between atomic junctions and molecular junctions

Using first-principles approaches, we Investigate the thermoelectric efficiency, characterized by the figure of merit ZT, in metallic atomic junctions and insulating molecular junctions. To gain insight into the properties of ZT, an analytical theory is also developed to study the dependence of ZT on lengths (/) and temperatures (T). The theory considers the combined heat current carried by electrons and phonons. We observe a characteristic temperature: T₀ = (β/γ(I))^1/2. When T ≪ T₀, the electronic heat current dominates the combined heat current and ZT ∞ T². When ≫ T₀, the phononic heat current dominates the combined heat current and ZT tends to a saturation value. Moreover, the metallic atomic junctions and the insulating molecular junctions have opposite trend for the dependence of ZT on lengths, that is, ZT increases as the length increases for aluminum atomic junctions, while ZT decreases as the length increases for alkanethiol molecular junctions.