Impression of fused chalcogens (O, S, and Se) with acene molecules on optical and charge transport properties: A theoretical study

Abstract This article presents a comparative computational study on the optical and charge transport properties of fused acenes and their chalcogen‐based analogues. Two series of molecules were investigated, with the benzene rings in the acenes replaced by five‐membered heterocyclic rings. The heterocycles studied include furan, thiophene, and selenophene. Density functional theory (DFT) and time‐dependent density functional theory (TDDFT) methodologies were employed to analyze the absorption properties of all the molecules. Additionally, the hole and electron reorganization energies, along with ionization potentials and electron affinities, are reported for each designed molecule. The aim of this study is to elucidate the impact of replacing benzene rings with five‐membered rings on the optical and charge transport properties.