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supplementary

As one of the most effective molecular design strategies in organic electronics, heteroatom substitution was employed for the first time to study the acceptor variation effects on the optical, electrochemical, molecular assembling, and charge-transport properties of novel semiconducting polymers containing benzobisthiadiazole (BBT)-related heterocycles, namely, poly(dithiazolfluorene-alt-thiadiazolobenzotriazole) (PSN), poly(dithiazolfluorene-alt-selenadiazolobenzotriazole) (PSeN), and poly(dithiazolfluorene-alt-selenadiazolobenzothiadiazole) (PSeS). The effect of the heteroatom substitution was clearly shown in the UV–vis–NIR absorption spectra in which the substitution of the sulfur (S) and/or nitrogen (N) atoms in PSN with the selenium (Se) and sulfur (S) atoms led to a red-shift in the absorption profile. In addition, the energy levels of these polymers, determined from cyclic voltammetry (CV) measurements and density functional theory (DFT) calculations, also varied due to the hetroatom substitution ...