There are numerous theoretical approaches to estimating the power conversion efficiency\n(PCE) of organic solar cells (OSCs), ranging from the empirical approach to calculations based\non general considerations of thermodynamics. Depending on the level of abstraction and model\nassumptions, the accuracy of PCE estimation and complexity of the calculation can change\ndramatically. In particular, PCE estimation with a drift-diffusion approach (widely investigated in\nthe literature), strongly depends on the assumptions made for the physical models and optoelectrical\nproperties of semiconducting materials. This has led to a huge deviation as well as complications\nin the analysis of simulated results aiming to understand the factors limiting the performance of\nOSCs. In this work, we intend to highlight the complex relation between mobility, exciton dynamics,\nnanoscale dimension, and loss mechanisms in one framework. Our systematic analysis represents key\ninformation on the sensitivity of the drift-diffusion approach, to estimate how physical parameters\nand physical processes bind the PCE of the device under the influence of structure, contact, and\nmaterial layer properties. The obtained results ultimately led to recommendations for putting effort\ninto certain properties to get the most out of avoidable losses, presented the impact and importance\nof modification of material properties, and in particular, recommended to what degree the design of\nnew material could improve OSC performance.
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