Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study

The conductive properties of polypyrrole chains doped with ClO4− or MoO42− anions and the existence of polarons and bipolarons in these doped polypyrrole chains were investigated by performing computational calculations based on density functional theory (DFT). Doping with these anions was found to decrease the band gap of the polypyrrole. Theoretical calculations revealed that changing the type of oxidative agent applied does not affect the conversion of polypyrrole into a conducting polymer, but the conductivity of the doped polypyrrole does depend on the ratio of oxidant to polypyrrole.