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Khadijeh Khalili - Guest lecturer

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.
4 Jun 2018

Event (Conference)

Title15th ETSF Young Researchers' Meeting 2018
Abbreviated titleETSF 2018
Date04/06/201808/06/2018
Website
LocationCenter for Free Electron Laser Science
CityHamburg
CountryGermany
Degree of recognitionInternational event
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ID: 186856461