Speakers
Hansen Bianca
(Technical University of Denmark)Mr
Nielsen Kristian
(Technical University of Denmark)
Description
The combination of the two monomers benzothiadiazole (BT) and thiophene (T), acting as a light-absorbing unit, is an interesting research area of polymer photovoltaics. Understanding the unit BT-1T could potentially reveal a fundamental insight in the ultrafast dynamics during a photoinduced process. By combining quantum mechanical and molecular dynamics (MD) computer simulations we can facilitate this insight of how the molecular structure theoretically evolves following an excitation of the electronic system. MD is primarily used for the investigation of the excited-state solvation structure of BT-1T through classical MD simulations in terms of the solvent-solvent and solute-solvent radial distribution functions (RDFs).
Primary authors
Hansen Bianca
(Technical University of Denmark)
Mr
Nielsen Kristian
(Technical University of Denmark)
Co-authors
Mr
Haldrup Kristoffer
(Technical University of Denmark)
Prof.
Nielsen Martin Meedom
(Technical University of Denmark)
Prof.
Andreasen Jens Wenzel
(Technical University of Denmark)
