Calculation Of The Molecular Structure And Electronic Properties Of Conductive Polymer PEDOT/PSS Based On First Principles

The discovery of conductivity of polymers have made conductive polymer become active research and applications field.In this field, PEDOT/PSS has been attracting interests in the past 20 years because of its good stability and high conductivity and PEDOT/PSS has become the hot spots in the field of conductive polymer.PEDOT/PSS has a series of advantages such as good stability, high conductivity, easy filming, good transparency and easily synthesized. These advantages make PEDOT/PSS have a very good application in anti-static agent, electrochemical devices, optical devices and other fields.The calculation of first principles is a method which is a way to solve the equations of Schrodinger and only five fundamental physical constants (electronics quality,electronic charge,Planck constant,the speed of light and Boltzmann) are used in this calculation process.DFT(Density Functional Theory),based on the non-uniform electron gas theory established by R. Hohenberg and W. Kohn, gains great success on the calculation of molecular electronic structure and total energy and it becomes a important method of many-particle system energy band theory.Based on VASP(Vienna Ab-initio Simulation Package) which is based on based on DFT(Density Functional Theory) and first principles and octopus which is based on TDDFT(time dependent density functional theory),some work has been done on this paper.1,The molecular structure of the intrinsic,the hydrogen ion-doped and the electron-doped was calculated.2,The space charge density about the intrinsic,the hydrogen ion-doped and the electron-doped was calculated. Positive polaron appears in the main chain of hydrogen ion-doped PEDOT and negative polaron appears in the electron-doped PEDOT.3,The energy levels about the intrinsi,the hydrogen ion-doped and the electron-doped was calculated. Some new energy levels are found and they are polarization energy levels. 4,The absorption spectra about the intrinsic,the hydrogen ion-doped and the electron-doped PEDOT was calculated.