Enhancing of novel D-π-A materials and optimization of photovoltaic performance for organic solar cells

Enhancing of novel D-π-A materials and optimization of photovoltaic performance for organic solar cells | 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 Enhancing of novel D-π-A materials and optimization of photovoltaic performance for organic solar cells Imane EL MHAMEDI, Zakaria EL MALKI, Zakariae EL MADANI, Abdelhafid YAHYA This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7614820/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 03 Mar, 2026 Read the published version in Journal of Polymer Research → Version 1 posted 5 You are reading this latest preprint version Abstract We used density functional theory (DFT) and its time-dependent method (TD-DFT) at the level of the hybrid functional B3LYP and base 6-31G(d,p) to investigate the geometrical, optoelectronic and optical properties of selected organic semiconductor materials based on a Donor-Acceptor (D-π-A) architecture. Our study and design were based on P3HT as donor, furan as π-conjugated spacer, and benzothiadiazole as acceptor with strong potential in the domain of organic photovoltaic materials. In-depth analysis was carried out on the following parameters: HOMO (Highest Occupied Molecular Orbital) and LUMO (Low Unoccupied Molecular Orbital) energies, energy bandgap (Egap), frontier molecular orbitals (FMO), electronic affinity (EA) and ionization potential (IP). Absorption and emission properties were investigated using the the TD-DFT method, revealing broad absorption peaks in the UV-visible range above 715 nm, with well-defined wavelength maxima (λmax), vertical transition energies and transition intensities. A A SILVACO simulation was performed to analyze the photovoltaic efficiency of donor polymers combined with PCBM as an acceptor and an intermediate layer of zinc oxide (ZnO) with the aim of improving energy efficiency. The following electrical parameters were calculated: open-circuit voltage (Voc), short-circuit current density (Jsc), fill factor (FF), energy conversion efficiency (η), as well as series resistance (Rs) and shunt resistance (Rsh). The efficiency of 17.73% achieved demonstrates the effectiveness of this adjustment. These positive results suggest the strong potential of these polymers in the field of organic photovoltaics, a sector that is becoming increasingly important for the development of cleaner and more efficient energy solutions. Polymers Organic Materials HOMO-LUMO PEDOT ZnO Conversion Efficiency Full Text Cite Share Download PDF Status: Published Journal Publication published 03 Mar, 2026 Read the published version in Journal of Polymer Research → Version 1 posted Reviewers agreed at journal 13 Oct, 2025 Reviewers invited by journal 13 Oct, 2025 Editor invited by journal 29 Sep, 2025 Editor assigned by journal 15 Sep, 2025 First submitted to journal 14 Sep, 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. 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. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7614820","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":528927727,"identity":"443e596b-2752-4c9a-8ee2-69a40287c8b2","order_by":0,"name":"Imane EL 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