Properties of Charged Defects on Unidimensional Polymers

Departamento de Fisica, Universidade Federal do Para, Belem, PA 66075-110, BrazilIn this work is presented a theoretical investigation of the neutral and bipolaronlike ground andexcited states of molecules and polymers isoelectronic composed by Polyacetylene, Polyazine andPolyazoethene. The results obtained, utilizing DFT and ab initio methodologies, reveal that a verygood defects description can be important in the investigation of insulator-metal transition of quasi-unidimensional polymers indicating metallic behavior around the Fermi level as mechanism of con-ductivity of polymers. This result is consistent with experimental data and do not anticipate bySu-Schrieffer-Heeger (SSH) methodology. Our results are consistent with significant features as ananodevice and can be summarized as: (i) it could be used as single directional molecular rectifierwith a conformational geometry with small lead coupling; (ii) our non-equilibrium green functionsimulation present that Polyacetylene, Polyazine and Polyazoethene could rectified without gatecurrent; (iv) based on properties of bonds type ( / , it can be utilized to design devices withapplications in molecular electronics.