Modeling process–structure–property relationship in organic photovoltaics using a robust diffuse interface approach

Organic photovoltaics (OPVs) can potentially provide a cost-efficient means of harnessing solar energy. However, optimum OPV performance depends on understanding the process–structure–property (PSP) correlation in organic semiconductors. In the working of bulk-heterojunction OPVs, the morphology plays a crucial role in device performance. In order to understand PSP linkage, a theoretical framework has been developed. We first established process–structure correlations by generating a range of morphologies with various blend ratios of donor and acceptor organic semiconductors for various annealing periods. Second, we calculated the effective electronic properties corresponding to the simulated structures using a diffuse interface approach that is numerically more robust and straightforward than the classical sharp interface method. This novel framework, wherein both the process–structure and the structure–property relationship have been established using the diffuse interface approach, completes the theoretical PSP linkage, allowing the optimization of process parameters for device applications. The theoretical PSP linkage is then benchmarked qualitatively with experimental results on a model P3HT:PCBM system. We have been able to identify the morphological characteristics that maximize device performance. This work is carried out in the broad overview of the integrated computational materials engineering framework wherein the processing parameters are optimized by determining the process–structure–property relationships.