Electronic structure and VUV photoabsorption measurements of thiophene

Abstract

The absolute photoabsorption cross sections for thiophene in the 5.0-10.7 eV range were measured using synchrotron radiation. New theoretical calculations performed at the time-dependent density functional theory level were used to qualitatively interpret the recorded photoabsorption spectrum. The calculations facilitated a re-analysis of the observed vibronic and Rydberg structures in the photoabsorption spectrum. Here a number of features have been reassigned , while a number of other features have been assigned for the first time. This represents the most comprehensive and self-consistent assignment of the thiophene high-resolution photoabsorption spectrum to date.

Electronic excitation of the 3 B 2 state of thiophene molecule by low-energy electron collisions

“…The measurements were performed with a state-of-the-art magnetically confined electron transmissionbeam apparatus and were presented in the impact energy range from 1 to 300 eV. Finally, Jones et al [39] measured absolute photoabsorption cross sections for thiophene using a synchrotron radiation apparatus. The experimental features observed in the absorption spectrum were complemented by theoretical calculations performed at the time-dependent density functional level of approximation and enabled a more self-consistent assignment of the complete spectrum of thiophene.…”

Tight-binding model predicts exciton energetics and structure for photovoltaic molecules

“…The singlet excitation energy for a thiophene monomer is taken as the HOMO → LUMO transition given by vacuum ultraviolet (VUV) photoabsorption spectrum. 44 UV-Visible spectra for oligothiophene with two, three, four and six monomers are given in Fig. S1 of the ESI †.…”