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Asymmetric line shapes can occur in the transmission function describingelectron transport in the vicinity of a minimum caused by quantum interferenceeffects. Such asymmetry can be used to increase the thermoelectric efficiencyof molecular junctions. So far, however, asymmetric line shapes have been onlyempirically found for just a few rather complex organic molecules where theorigins of the line shapes relation to molecular structure were not resolved.In the present work we introduce a method to analyze the structure dependenceof the asymmetry of interference dips from simple two site tight-bindingmodels, where one site corresponds to a molecular $\pi$ orbital of the wire andthe other to an atomic $p_z$ orbital of a side group, which allows us toanalytically characterize the peak shape in terms of just two parameters. Weassess our scheme with first-principles electron transport calculations for avariety of {\it t-stub} molecules and also address their suitability forthermoelectric applications.

Controlling the transmission line shape of molecular t-stubs and potential thermoelectric applications