Charge Transfer Properties of Bis(phthalocyaninato) Rare Earth (III) Complexes: Intrinsic Ambipolar Semiconductor for Field Effect Transistors

Abstract

Density functional theory calculations were carried out to study the charge transfer properties of bis(phthalocyaninato) yttrium and lanthanum double-decker complexes M(Pc)2 (M = Y, La) for organic field effect transistors. The results indicate that the intrinsic delocalized hole in M(Pc)2 (M = Y, La) induces the high energy level of highest occupied molecular orbital and low energy level of lowest unoccupied molecular orbital in the sandwich double-decker molecules as well as the small ionization potential and large electronic affinity. These factors lead to very small injection barrier relative to Au source-drain electrode of these two double-deckers for both hole and electron and render them as good potential ambipolar semiconductor. Associated with the very small reorganization energy for hole and electron and large transfer integral in crystal, these two complexes M(Pc)2 (M = Y, La) display intrinsic charge transfer mobility of 0.034 and 0.17 cm2 V−1 s−1 for hole and 0.031 and 0.088 cm2 V−1 s−1 for e...