Dithienopyrrole (DP), Dithienothiophene (DT) and Thionaphtheneindole (TNI)
are electrochromic semiconductor polymers that possess very similar electro
nic structure. These materials were synthesized in the middle of the nineti
es with the intention to obtain an improvement in the processability of the
electrochromic polymers and investigate the mechanism of charge transport
in the polymeric net. In this work, we investigated the electronic, conform
ational and spectroscopic structure of oligomers formed by the mentioned sy
stems. Density of states and wavefunction were calculated to study the cond
uction mechanism in the net of these polymers through polaron defect type.
We used the semiempirical methods for calculations of electronic structure
of the polymers and copolymers coupled with ZINDO/Spectroscopic method to s
imulate the behavior of absorption for neutral and charge systems. We adopt
ed EHT description for the conformational defects and we investigated the e
lectrical conduction as a function of defects concentration.