Nonlinear electron–lattice interaction on excited states in polythiophene Original Research Article

In consideration of the effects of the square term of the electron–lattice interaction and the bond-bending term, the energy spectra and the localized vibrational modes around a bipolaron of the polythiophene are investigated based on the one-dimensional and two-dimensional extension SSH model. The results show that, with the influence of the square term, the energy gap increases, the frequencies of all the localized vibrational modes around a bipolaron decrease and their localizations also shift. It is noted that, an even-parity mode has been found which corresponds to absorption peak at 1220 cm−1. When the bond-bending term is considered, the frequencies of the localized modes increase and five new localized modes appear. Among them, one Raman active mode and three infrared active modes may correspond the observed RRS absorption peaks at 1047 cm−1 and three infrared absorption peaks at 370, 1020, 1120 cm−1 in the experiments.