Decoding morphological control in isomeric non-fullerene acceptor-polymer blends for organic solar cells

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dc.contributor.author Sewak, Ram
dc.contributor.author Singh, Krishna
dc.contributor.author Mondal, Anirban
dc.coverage.spatial United States of America
dc.date.accessioned 2025-08-01T07:02:18Z
dc.date.available 2025-08-01T07:02:18Z
dc.date.issued 2025-07
dc.identifier.citation Sewak, Ram; Singh, Krishna and Mondal, Anirban, "Decoding morphological control in isomeric non-fullerene acceptor-polymer blends for organic solar cells", ACS Applied Energy Materials, DOI: 10.1021/acsaem.5c01643, Jul. 2025.
dc.identifier.issn 2574-0962
dc.identifier.uri https://doi.org/10.1021/acsaem.5c01643
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/11698
dc.description.abstract Optimizing organic solar cells necessitates a fundamental understanding of how noncovalent interactions influence the miscibility and stability of nonfullerene acceptor (NFA)–polymer blends. In this study, we employ molecular simulations combined with data-driven analysis to elucidate the impact of regioisomerism on phase morphology in Y-series fused-ring NFAs. Specifically, we compare a C-shaped isomer (CF) and an S-shaped isomer (SF) when blended with the donor polymer D18. Our findings reveal that the CF blend exhibits superior miscibility, attributed to stronger van der Waals interactions─including hydrogen bonding and interactions involving sulfur and electronegative atoms─as well as enhanced dipole–dipole interactions. These interactions collectively contribute to greater blend stability, as supported by noncovalent interactions and energy decomposition analyses. Furthermore, k-means clustering of molecular dynamics trajectories was employed to assess miscibility, corroborating the superior miscibility of the CF blend, while the SF blend demonstrated phase segregation. Voronoi tessellation analysis provides a geometric perspective, linking uniform molecular packing in the CF blend to minimal void spaces, whereas the SF blend exhibits structural heterogeneity and aspherical cavities. These insights establish a direct connection among isomeric configuration, intermolecular forces, and blend morphology, offering a predictive framework for designing high-performance organic solar cells.
dc.description.statementofresponsibility by Ram Sewak, Krishna Singh and Anirban Mondal
dc.language.iso en_US
dc.publisher American Chemical Society
dc.subject Regioisomerism
dc.subject Molecular packing
dc.subject Phase formation
dc.subject Organic solar cell
dc.subject Multiscale simulations
dc.title Decoding morphological control in isomeric non-fullerene acceptor-polymer blends for organic solar cells
dc.type Article
dc.relation.journal ACS Applied Energy Materials


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