A comparative study of ordered and disordered distribution of defects in polyazine derivatives

In this work we report the electronic structure of polyazine derivatives, in the presence of conformational defects like bipolaron. The Negative Factor Counting technique and the Inverse Iteraction Method were used to find the electronic density of states and the wavefunctions, respectively. Our results show a red shift at the Fermi energy for high concentration defect in disordered systems and in ordered systems we have localized wavefunctions. Together with the extention of the highest occupied molecular orbital (HOMO) state, this indicates the possibility to have the polymer in the metallic regime.