Theoretical Studies on 2-Hexylthieno[3,2-b]thiophene End-Capped Oligomers for Organic Semiconductor Materials

The reorganization energy and the spectroscopic properties of 2,6-bis(5'-hexyl-thieno[3,2-b]thiophene-2'- yl)naphthalene (DH-TNT) and 2,6-bis(5'-hexyl-thieno[3,2-b]thiophene-2'-yl)anthracene (DH-TAT), which are composed of an acene unit and alkylated thienothiophene on both sides, as organic materials for display devices were calculated and the results were compared with experimental values. The lower reorganization energy of the DH-TAT over the DH-TNT calculated by the density functional theory is attributed to a smaller vibrational distortion because of the heavier building block of DH-TAT, and it shows a good field effect performance over the DH-TNT. The calculated spectra and the other spectroscopic characteristic of the compounds are well consistent with those of observed results.