Activity: Talks and presentations › Conference presentations
Abstract: We investigate charge transfer dynamics following the UV-photoionization in low band-gap polymer materials with application in organic photovoltaics. As a model, we examine the potential of time-resolved x-ray absorption spectroscopy to monitor the charge transfer dynamics upon photoionization in the Thiophene-Benzothiadiazole (TBT) molecule with two distinguishable sulphur atoms, which makes it appropriate for this kind of study. The non-adiabatic dynamics of TBT is modelled using on-the-fly non-adiabatic molecular dynamics simulations based on Tully's surface hopping approach using the XMOLECULE electronic structure toolkit [Struct. Dyn. 2, 041707 (2015)]. For snapshots at various time-delays, the sulphur K-edge absorption lines in the time-resolved x-ray absorption spectrum reflect the ultrafast electron dynamics in the molecule.