Anchoring Group Engineering in Coumarin-Benzothiazole Sensitizers: A First-Principles Perspective for DSSCs

Anchoring Group Engineering in Coumarin-Benzothiazole Sensitizers: A First-Principles Perspective for DSSCs | 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 Anchoring Group Engineering in Coumarin-Benzothiazole Sensitizers: A First-Principles Perspective for DSSCs Rinki Deka, Dhruba Jyoti Kalita This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6747352/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 19 Aug, 2025 Read the published version in Journal of Fluorescence → Version 1 posted 15 You are reading this latest preprint version Abstract This study explores the potential of six novel metal-free organic dyes with a D-$\pi$-A architecture for use in dye-sensitized solar cells (DSSCs). All dyes share a common diethylamino coumarin donor and benzothiazole $\pi$-spacer, but differ in their acceptor/anchoring groups: acetic acid (A1), benzoic acid (A2), 2-cyanoacrylic acid (A3), rhodanine-3-acetic acid (A4), (chlorotetrahydroquinolinyl)cyanoacrylic acid (A5), and (oxotetrahydroquinolinyl)cyanoacrylic acid (A6). Using density functional theory (DFT) and time-dependent DFT (TD-DFT) with the B3LYP-D3 functional and 6-31G(d,p) basis set, we investigated the dyes' photophysical and photoelectrochemical properties. The investigation focused on tailoring the molecular structure to enhance acceptor strength and evaluating the ease of adsorption onto TiO$_2$. Geometric, structural, electrical, and optical properties, along with charge transfer processes, have analyzed using quantum chemical methods. The results suggest that these dyes are promising candidates for optoelectronic device applications. Absorption Properties Oxidation potential Dye sensitized solar cells Full Text Additional Declarations No competing interests reported. Supplementary Files supportingmaterial.pdf Cite Share Download PDF Status: Published Journal Publication published 19 Aug, 2025 Read the published version in Journal of Fluorescence → Version 1 posted Editorial decision: Revision requested 24 Jun, 2025 Reviews received at journal 23 Jun, 2025 Reviews received at journal 22 Jun, 2025 Reviewers agreed at journal 18 Jun, 2025 Reviews received at journal 18 Jun, 2025 Reviewers agreed at journal 16 Jun, 2025 Reviewers agreed at journal 16 Jun, 2025 Reviewers agreed at journal 16 Jun, 2025 Reviewers agreed at journal 16 Jun, 2025 Reviewers agreed at journal 08 Jun, 2025 Reviewers agreed at journal 06 Jun, 2025 Reviewers invited by journal 05 Jun, 2025 Editor assigned by journal 27 May, 2025 Submission checks completed at journal 27 May, 2025 First submitted to journal 26 May, 2025 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. 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