Properties of Charged Defects on Unidimensional Polymers

Abstract

In this work is presented a theoretical investigation of the neutral and bipolaronlike ground and excited states of molecules and polymers isoelectronic composed by Polyacetylene, Polyazine and Polyazoethene. The results obtained, utilizing DFT and ab initio methodologies, reveal that a very good defects description can be important in the investigation of insulator-metal transition of quasiunidimensional polymers indicating metallic behavior around the Fermi level as mechanism of conductivity of polymers. This result is consistent with experimental data and do not anticipate by Su-Schrieffer-Heeger (SSH) methodology. Our results are consistent with significant features as a nanodevice and can be summarized as: (i) it could be used as single directional molecular rectifier with a conformational geometry with small lead coupling; (ii) our non-equilibrium green function simulation present that Polyacetylene, Polyazine and Polyazoethene could rectified without gate current; (iv) based on properties of bonds type ( / , it can be utilized to design devices with applications in molecular electronics.