DFT calculated electrical and thermoelectric properties of the three DPP derivatives attached to gold electrodes via -SMe anchor groups, the distance between the central backbone and adjacent molecules is around 3.3 to 3.6 Å for F-DPP, T-DPP and Thia-DPP trimers. (A)–(C) Models for F-DPP, T-DPP and Thia-DPP, respectively. The solid line corresponds to three molecules in the junction (i.e., a trimer), and the dotted line corresponds to a single molecule in the junction (i.e., a monomer). (D)–(F) The calculated room-temperature electrical conductance of F-DPP, T-DPP and Thia-DPP as a function of the Fermi energy (E_F) relative to the mid-gap E_g. The solid lines represent trimers and dashed lines represent monomers. (G)–(I) The calculated room-temperature Seebeck coefficients of F-DPP, T-DPP and Thia-DPP as a function of Fermi energy (E_F) with the same shifting corresponding to conductance. The solid lines represent trimers and dashed lines represent monomers.