Prediction of Electrical Conductivity of Poly(3,4-ethylenedioxythiophene) in Gas-phase at the Temperature Range of 50-400 °K

Poly(3,4-ethylenedioxythiophene), PEDOT, as a conducting polymer, has been consideredas the most exciting polymer for practical applications due to its high environmental stability,high electrical conductivity and high optical transparency in its electrically conductivity state[1-3].In this study, we have been studied the effect of temperature on the electrical conductivity of aseries of oligo(3,4-ethylenedioxythiophene), nEDOT, by means of the density functional theory(DFT). The calculations were performed on dimer up to octamer chains in the neutral state andboth radical cation and radical anion forms using the B3LYP/6-311++G(d,p) level of theory atthe temperature range of 50 to 400 °K. The results obtained show that the electrical conductivityof each nEDOT chains is temperature dependent in which with increase in the temperature theconductivity of oligomers increases. A comparison between the calculated values of electricalconductivity and available experimental data shows a good agreement and confirms the validityof B3LYP/6-311++G(d,p) level of theory to study these molecules. Results obtained may be usedto predict temperature dependency of electrical conductivity for PEDOT.

کلیدواژه ها:

Poly(3 ، 4-ethylenedioxythiophene) ، Density Functional Theory (DFT) ، Conducting Polymers ، Electrical Conductivity