Abstract: Oligothiophene derivatives, as typical carrier transport materials, have received considerable attention. The influence of the thiophene chain length, variation of the substituents and the incorporation of fluoro were investigated by combining density functional theory(DFT) with Marcus theory, focusing on geometries and electronic structures, intramolecular reorganization energy, intermolecular transfer integral and hopping rate. The results show that the electronic hopping rate increases with the increasing of thiophene chain length in the order of compound 1b to 1d. Among compounds 1d, 2a and 2b, compound 1d has the best carrier transport properties due to its better face-to-face π-stacked structure. Compared compound 2b with compound 3, the incorporation of fluoro may be beneficial to the improvement of the stability and transport ability.

Key words: Oligothiophene derivative, Carrier transport material, Transport property, Density functional theory, Marcus theory