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arxiv 2408.03190 v2 pith:4KSZXKAW submitted 2024-08-06 cond-mat.mtrl-sci physics.app-phphysics.chem-phphysics.comp-ph

Phase field simulations of thermal annealing for all-small molecule organic solar cells

classification cond-mat.mtrl-sci physics.app-phphysics.chem-phphysics.comp-ph
keywords drcn5tfieldmorphologyphaseall-smallannealingcellscrystals
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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Interest in organic solar cells (OSCs) is constantly rising in the field of photovoltaic devices. The device performance relies on the bulk heterojunction (BHJ) nanomorphology, which develops during the drying process and additional post-treatment. This work studies the effect of thermal annealing (TA) on an all-small molecule DRCN5T: PC71 BM blend with phase field simulations. The objective is to determine the physical phenomena driving the evolution of the BHJ morphology for a better understanding of the posttreatment/morphology relationship. Phase-field simulation results are used to investigate the impact on the final BHJ morphology of the DRCN5T crystallization-related mechanisms, including nucleation, growth, crystal stability, impingement, grain coarsening, and Ostwald ripening, of the amorphous-amorphous phase separation (AAPS), and of diffusion limitations. The comparison of simulation results with experimental data shows that the morphological evolution of the BHJ under TA is dominated by dissolution of the smallest, unstable DRCN5T crystals and anisotropic growth of the largest crystals.

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