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Understanding how the complex intermolecular- and nano-structure present inorganic semiconductor donor-acceptor blends impacts charge carrier motion,interactions, and recombination behavior is a critical fundamental issue with aparticularly major impact on organic photovoltaic applications. In this study,kinetic Monte Carlo (KMC) simulations are used to numerically quantify thecomplex bimolecular charge carrier recombination behavior in idealizedphase-separated blends. Recent KMC simulations have identified how theencounter-limited bimolecular recombination rate in these blends deviates fromthe often used Langevin model and have been used to construct the new powermean mobility model. Here, we make a challenging but crucial expansion to thiswork by determining the charge carrier concentration dependence of theencounter-limited bimolecular recombination coefficient. In doing so, we findthat an accurate treatment of the long-range electrostatic interactions betweencharge carriers is critical, and we further argue that many previous KMCsimulation studies have used a Coulomb cutoff radius that is too small, whichcauses a significant overestimation of the recombination rate. To shed morelight on this issue, we determine the minimum cutoff radius required to reachan accuracy of less than $\pm10\%$ as a function of the domain size and thecharge carrier concentration and then use this knowledge to accurately quantifythe charge carrier concentration dependence of the recombination rate. Usingthese rigorous methods, we finally show that the parameters of the power meanmobility model are determined by a newly identified dimensionless ratio of thedomain size to the average charge carrier separation distance.

Charge Carrier Concentration Dependence of Encounter-Limited Bimolecular Recombination in Phase-Separated Organic Semiconductor Blends