Investigation of electronic properties of the thienoacenes using first principles methods

In the present work, an examination of the electronic properties of pentacene, dinaphtho[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DNTT) and dianthra[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DATT) using ab initio methodology is reported. According to the results, the herringbone packing and π-stack orientation play an important role in the hole mobilities for DNTT and DATT. Band structure of pentacene crystals is more anisotropic than DNTT and DATT and the highest values for the dispersion are found in the herrigbone plane. For the band transport regime, it is demonstrated that the DATT must have carrier mobilities larger than pentacene and smaller than that found in DNTT.