tobiaskoch1988/charge_transport_package
The charge transport package assists to perform charge transport simulations in organic solar cells and amorphous donor-acceptor blend materials. The goal here is to compute the mobility of electrons and holes in a multiscale model via kinetic Monte Carlo simulations using bimolecular charge transfer rates based on the Marcus theory using Marcus, Jortner or Weiss-Dorsey rates. Therefore, accurate hopping rates between neighbouring molecules are mandatory, depending on the internal and outer-sphere reorganization energies, site-energy differences, charge transfer integrals, and external driving forces. One can combine intermolecular and intramolecular charge transfer in amorphous materials. The hopping rates are then fed into the kinetic Monte Carlo simulations, which allow to monitor the charge dynamics in the system as well as to get ensemble averages of the occupation probability, charge carrier mobility, electronic fluxes and pathways of minimal local resistance. Hence, the multiscale model links the microscopic structure to macroscopic observables.