Formation of Polaron Bands in Oxidized 3,4-Ethylenedioxythiophene Oligomer

Abstract

: The results of calculations by the DFT method with the exchange–correlation functional B3LYP 6–31 G** of the electronic and spatial structure of the 3,4-ethylenedioxythiophene oligomer containing 12 units (E12) in the charge states 0, +1, +2, +3 and +4 were obtained. Increasing the charge reproduces the increase in the degree of doping. The received results allow us to conclude that in the oxidized oligomer of 3,4-ethylenedioxythiophene containing 12 monomer units, conductivity is provided by the formation of two polarons at the ends of the chain at a high degree of doping. For oligomers with a different number of units in poly 3,4-ethylenedioxythiophene, more complex polaron structures can be realized by charge carriers.