DFT study of structural, electronic and UV-Vis spectra properties of oligopyrrole chains as candidate conducting materials

Density functional theory (DFT) is used to study geometry structure, electronic and UV-Visible spectra properties for a series of oligopyrroles including di, tri, tetra, penta, hexa, hepta and octa-pyrrole. Analysis of the HOMO-LUMO band gap and the UV-visible spectral properties demonstrate the facility of hole transport for the oligopyrroles as a potential candidate for conducting polymers.