  Exciton and polaron pair dissociation is a key functional aspect of
photovoltaic devices. To improve upon the current state of interfacial
transport models, we augment the existing classical models of dielectric
interfaces by incorporating results from ab initio calculations, allowing us to
calculate exciton and polaron binding energies more accurately. We demonstrate
the predictive capabilities of this new model using two interfaces: (i) the
boron subphthalocyanine chloride (SubPc) and C60 interface, which is an
archetype for many organic photovoltaic devices; and (ii) pentacene and silicon
(100), which represents a hybrid between organic and inorganic semiconductors.
Our calculations predict that the insertion of molecular dipoles at interfaces
can be used for improving polaron pair dissociation and that sharp transitions
in dielectric permittivity can have a stronger effect on the polaron pair
dissociation than even the electron-hole Coulomb interaction.
