Computational Modeling of Vibronic Transitions and Stokes Shift in Poly(3-hexylthiophene) Aggregates: Insights into Molecular Ordering and Optical Behavior

Computational Modeling of Vibronic Transitions and Stokes Shift in Poly(3-hexylthiophene) Aggregates: Insights into Molecular Ordering and Optical Behavior | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Computational Modeling of Vibronic Transitions and Stokes Shift in Poly(3-hexylthiophene) Aggregates: Insights into Molecular Ordering and Optical Behavior John Onyango Agumba, Godfrey Okumu Barasa This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8633663/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Conjugated polymers such as poly(3-hexylthiophene) (P3HT) exhibit optical and electronic properties that depend strongly on molecular ordering and aggregation. This study employed Gaussian-based simulations to model the absorption and emission spectra of P3HT under varying temperature (25–125°C), crystallization time (1–8 h), concentration (0.5–2.5 a.u.), and solvent conditions. In solution, P3HT showed a broad π-π* band at 455 nm with a weak 495 nm shoulder, while aggregates exhibited sharp vibronic peaks at 520 nm, 560 nm, and 610 nm. Increasing temperature and concentration produced red-shifts, spectral narrowing, and higher 0–2/0–1 ratios, signifying enhanced π-π stacking and molecular order. Poor-solvent systems yielded stronger aggregation with 0–2/0–1 ratios of 1.2–1.3 compared to 0.8–0.9 in good solvents. Calculated Stokes shifts of 0.35 eV (solution) and 0.477 eV (aggregate) confirm exciton relaxation and interchain coupling, providing quantitative insight into P3HT’s structure-property relationships for organic optoelectronic design. Polymer Science Stokes shift vibronic coupling molecular aggregation J-Aggregates H-Aggregates exciton dynamics Full Text Additional Declarations The authors declare no competing interests. Supplementary Files SupplementaryMaterial.docx Supplementary Material Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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polymers such as poly(3-hexylthiophene) (P3HT) exhibit optical and electronic properties that depend strongly on molecular ordering and aggregation. This study employed Gaussian-based simulations to model the absorption and emission spectra of P3HT under varying temperature (25\u0026ndash;125\u0026deg;C), crystallization time (1\u0026ndash;8 h), concentration (0.5\u0026ndash;2.5 a.u.), and solvent conditions. In solution, P3HT showed a broad π-π* band at 455 nm with a weak 495 nm shoulder, while aggregates exhibited sharp vibronic peaks at 520 nm, 560 nm, and 610 nm. Increasing temperature and concentration produced red-shifts, spectral narrowing, and higher 0\u0026ndash;2/0\u0026ndash;1 ratios, signifying enhanced π-π stacking and molecular order. Poor-solvent systems yielded stronger aggregation with 0\u0026ndash;2/0\u0026ndash;1 ratios of 1.2\u0026ndash;1.3 compared to 0.8\u0026ndash;0.9 in good solvents. 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