Calculation of Time-Resolved X-ray Absorption Spectra of Vibrationally Driven Hole Dynamics in Molecules

Khadijeh Khalili (Guest lecturer)

Activity: Talks and presentationsConference 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.
Period4 Jun 2018
Event title15th ETSF Young Researchers' Meeting 2018
Event typeConference
Conference number15
LocationHamburg, Germany, Hamburg
Degree of RecognitionInternational