{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T12:52:53Z","timestamp":1792068773763,"version":"4.4.0"},"reference-count":54,"publisher":"American Chemical Society (ACS)","issue":"41","license":[{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000006","name":"Office of Naval Research","doi-asserted-by":"publisher","award":["N0001423-1-2542"],"award-info":[{"award-number":["N0001423-1-2542"]}],"id":[{"id":"10.13039\/100000006","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000006","name":"Office of Naval Research","doi-asserted-by":"publisher","award":["N00014-26-1-2274"],"award-info":[{"award-number":["N00014-26-1-2274"]}],"id":[{"id":"10.13039\/100000006","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The performance of doped organic semiconductors (OSCs) is governed by a strong coupling between the doping equilibrium and the film morphology, yet capturing both simultaneously in a single atomistic model has remained difficult. Here we use the reactive Monte Carlo molecular dynamics (RMCMD) method to study poly(3-hexylthiophene) (P3HT) doped with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), a prototypical OSC-dopant pair, and show that dopant aggregation and doping efficiency are mutually determined. We find that ionization converts a preaggregated dopant cluster into a mixed P3HT\/F4TCNQ \u201ccoaggregate\u201d whose extent is set by the reaction free energy; as dopants ionize, Coulomb repulsion drives them apart and pulls in ionized P3HT so that higher doping efficiency and greater OSC-dopant mixing are self-reinforcing. Introducing explicit solvent, we observe ionization-driven P3HT\/F4TCNQ coaggregation and displacement of solvent from the dopant coordination shell, consistent with experimentally reported poor solubility of ionized P3HT\/F4TCNQ complexes. We also observe a higher doping efficiency in the more polar solvent acetonitrile than in chlorobenzene.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c04518","type":"journal-article","created":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T18:01:51Z","timestamp":1791309711000},"page":"11024-11033","source":"Crossref","is-referenced-by-count":0,"title":["Reactive Atomistic\nSimulations of Doping-Driven Co-Aggregation\nin P3HT\/F4TCNQ"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9402-3817","authenticated-orcid":true,"given":"Vishnu","family":"Raghuraman","sequence":"first","affiliation":[{"name":"University of Illinois at Urbana\u2212Champaign , , , ,","place":["Urbana, Illinois, United States, 61801"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1470-1903","authenticated-orcid":true,"given":"Nicholas E.","family":"Jackson","sequence":"additional","affiliation":[{"name":"University of Illinois at Urbana\u2212Champaign , , , ,","place":["Urbana, Illinois, United States, 61801"]},{"name":"University of Illinois at Urbana\u2212Champaign , , , ,","place":["Urbana, Illinois, United States, 61801"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,6]]},"reference":[{"key":"2026101508071533600_cit1","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1147\/rd.451.0003","article-title":"Organic electronics: Introduction","volume":"45","author":"Shaw","year":"2001","journal-title":"IBM J. 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Rev."},{"key":"2026101508071533600_cit5","doi-asserted-by":"publisher","first-page":"819","DOI":"10.1021\/acs.accounts.1c00675","article-title":"Charge Transport\nin Organic Semiconductors: The Perspective\nfrom Nonadiabatic Molecular Dynamics","volume":"55","author":"Giannini","year":"2022","journal-title":"Acc. Chem.\nRes."},{"key":"2026101508071533600_cit6","doi-asserted-by":"publisher","first-page":"4420","DOI":"10.1021\/acs.chemrev.1c00581","article-title":"Doping\nApproaches for Organic Semiconductors","volume":"122","author":"Scaccabarozzi","year":"2022","journal-title":"Chem.\nRev."},{"key":"2026101508071533600_cit7","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1038\/s41563-018-0277-0","article-title":"Molecular parameters\nresponsible for thermally activated transport in doped organic semiconductors","volume":"18","author":"Schwarze","year":"2019","journal-title":"Nat. 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Mater."},{"key":"2026101508071533600_cit19","doi-asserted-by":"publisher","first-page":"20020","DOI":"10.1038\/s41598-020-77022-0","article-title":"Ordered arrangement\nof F4TCNQ anions in three-dimensionally\noriented P3HT thin films","volume":"10","author":"Nagamatsu","year":"2020","journal-title":"Sci. Rep."},{"key":"2026101508071533600_cit20","doi-asserted-by":"publisher","first-page":"085205","DOI":"10.1103\/PhysRevB.91.085205","article-title":"Optical measurement\nof doping efficiency in poly(3-hexylthiophene) solutions and thin\nfilms","volume":"91","author":"Wang","year":"2015","journal-title":"Phys. Rev. B:Condens. Matter Mater. 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Chem.\nA"},{"key":"2026101508071533600_cit30","doi-asserted-by":"publisher","first-page":"5149","DOI":"10.1021\/cm201798x","article-title":"Charge\ntransfer in molecular complexes with 2,3,5,6-tetrafluoro-7,7,8,8-\ntetracyanoquinodimethane (F4-TCNQ): A density functional theory study","volume":"23","author":"Zhu","year":"2011","journal-title":"Chem. Mater."},{"key":"2026101508071533600_cit31","doi-asserted-by":"publisher","first-page":"3527","DOI":"10.1039\/C9CP06655A","article-title":"Ab initio\nmodelling of local interfaces\nin doped organic semiconductors","volume":"22","author":"Valencia","year":"2020","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026101508071533600_cit32","doi-asserted-by":"publisher","first-page":"9617","DOI":"10.1021\/acs.jpcc.9b01390","article-title":"Electronic and Optical\nProperties of Oligothiophene-F4TCNQ\nCharge-Transfer Complexes: The Role of the Donor Conjugation Length","volume":"123","author":"Valencia","year":"2019","journal-title":"J. Phys. 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