Phenothiazine oligomers as low bandgap organic system and S,N-heteroacene oligomers as small electron acceptor units


  • Prepare phenothiazine dye as monomer, dimer, and oligomers;
  • Prepare S,N heteroacene oligomers;
  • Look at their ionization energies and electronic transitions;
  • Try some fluorine substitution in order to control electronic properties;
  • Mix up with donor structures that you planed as the best in order to grant photo-induced charge separating junctions!

Advanced organic materials for light assisted charge separation


  • Wisely chose your donor-acceptor agents (hint: look at your TDDFT calculations);
  • Prepare thin films. You may use organosilica to house your D-A system;
  • Use 19F labeling in your synthesis and look at your NMR investigation to understand how donor and acceptor are interacting.
  • From optical spectroscopy check out charge separation and…
  • Prepare your photovoltaic devices! Look at their efficiency and durability…

Time-dependent density functional theory approximations for charge separation processes


  • For a chosen donor-acceptor system, tune your range separated hybrid functional from first principles;
  • Look at their dielectric screening extending your D-A system;
  • Add nuclear motion using Ehrenfest dynamics;
  • Look at charge separation in real systems!
  • Is charge separation driven by electrostatic effects or hot states?