Optical properties in conjugated polymers

Abstract

Optical properties in conjugated polymers such as poly(p-phenylenevinylene) and poly(9,9-dialkyl-fluorene) have been studied using time-dependent density functional theory. In the calculations of the optical properties, real-space and real-time techniques are employed. We follow the linear responses of the systems under externally applied perturbations in the real time. To estimate the polymer spectra, we have calculated the responses of oligomers of different lengths and obtained the extrapolated values. The estimated polymer spectra agree with the experiments reasonably well.