Theoretical study of the influence of doped oxygen group elements on the properties of organic semiconductors

Organic semiconductor materials are widely used in the field of organic electronic devices due to their wide variety, low price, and light weight. However, their developments are still restrained by their low stability and carrier mobility. Density functional theory (DFT) was used to study the influence of doped oxygen group elements (O, S, Se, and Te) on the properties of organic semiconductor materials (seven-membered benzothiophene, o-pentacene, thiophene derivatives, and pentacene) in this paper. Based on the calculation of E(HOMO), E(LUMO), ΔE, and total energy, the performances of organic semiconductor materials without and with doped elements were compared, and it was found that the doping of multi-element Te makes the material have high stability and potential high mobility. For these studied organic semiconductor materials, when the atoms of the doped site change in the order of O, S, Se, and Te, the carrier mobility gradually increases, and the molecules show a tendency of stability. In this paper, promising doping elements and doping methods for these studied molecules are determined through calculations and screening out suitable materials more efficiently and economically without a large amount of repetitive experimental work, which may provide a theoretical basis and guidance for preparing high-performance organic semiconductor materials.