Impact of Active Layer Morphology, Density of States, Charge Carrier Concentration, and Local Charge Density Fluctuations on Bimolecular Recombination of Bulk Heterojunction Solar Cells: A Theoretical Perspective

We study the merits of a reaction-diffusion model to unravel the effects of active layer morphology and donor-acceptor interfacial roughness, density of states, charge carrier concentration, and local charge density fluctuations on the bimolecular recombination kinetics in bulk heterojunction organic semiconductors. We consider the cases of a single and composite electronic density of states (DoS) that consists of a superposition of a Gaussian and an exponential DoS. Using kinetic Monte Carlo (KMC) simulations, we apply the reaction-diffusion model in order to investigate the factors impacting bimolecular recombination (BMR) kinetics and rates at short and long time scales. We find that morphology, donor-acceptor interfacial roughness, and charge carrier concentration only affect BMR time, whereas DoS characteristics as well as local charge density fluctuations can significantly impact BMR kinetics and rates.