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 |
|