Kinetic Monte Carlo Study of the Role of the Energetic Disorder on the Open-Circuit Voltage in Polymer/Fullerene Solar Cells.

One major factor limiting the efficiency in organic solar cells (OSCs) is the low open-circuit voltage (Voc). Existing theoretical studies link the Voc with the charge transfer (CT) state and nonradiative recombination. However, also morphology and energetic disorder can have a strong impact on the Voc within realistic bulk-heterojunction OSCs. In this work, we present a kinetic Monte Carlo study on the role of the energetic disorder on the maximum Voc. We compute the quasi-Fermi level splitting for different energetic disorder and analyze the impact of the energetic disorder at the donor-acceptor interface as well as correlations in the site energies on the Voc. Our results show that the interface strongly controls the maximum Voc. For a higher interface disorder, charge densities and nongeminate recombination increase and the Voc is reduced. Furthermore, the correlated morphologies show an increase in the maximum Voc and a reduced impact of the energetic disorder.