Calculation of electronic transport properties through polymeres

Organic thin-film transistors producible by low-cost roll-to-roll manufacturing processes seem to be highly promising for flexible electronics.
Therefore, high mobility semiconducting polymers with ambient stability, good solubility and film-forming properties are needed.
Our study is turned to the calculation of the electronic transport properties through polymers consisting of conjugated thiophene based donor units and di-ketopyrrolo-pyrrol based acceptor units.
Therefore, we use empirical hopping equations such as Marcus transfer theory in order to determine the mobility of holes and electrons.
The parameters required for this are taken from first-principles calculations such as density functional theory and Hartree-Fock approaches.