Poly(arylenethynyl-thienoacenes) as candidates for organic semiconducting materials. A DFT insight

Abstract

The conducting properties for holes and electrons of a set of 16 poly(arylenethynyl-thienoacene) derivatives as candidates for organic semiconductors have been theoretically studied at density functional theory (DFT) level. Some of the selected compounds show adequate values of charge carrier mobilities and injection parameters to be considered either p- or n-type organic semiconductors, although they all show high LUMO energy levels as compared to the Fermi level of Au electrode, decreasing their feasibility as ambipolar semiconductors. Derivatization with electron withdrawing moieties (F and CN) permits to suggest some of the studied compounds to display balanced both ease charge injection and high charge mobilities for holes and electrons, which could allow high performances as ambipolar semiconductors.