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?