Computational study on absorption and charge transport properties of chalcogens fused Zig-Zag molecules

In this paper, a comparative computational study has been conducted on two sets of chalcogen-fused acene molecules. This study aims to provide evidence that the effect of optical and charge transport properties varies with the variation of fused heteroacenes. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) are employed to calculate absorption and charge transport properties of the designed molecules. Other parameters like ionization potential and electron affinity, along with hole and electron reorganization energies of the designed molecules, are also reported as they affect the charge transport properties of the molecules. Our results reveal that modifications in five-membered heterocycles and increases in molecular size led to significant changes in both optical absorption and charge transport characteristics. These findings provide new insights into the design of heteroacene-based materials with tailored electronic and optoelectronic properties.