Rational design of triphenylamine–benzothiophene-based donor materials for enhanced photovoltaic performance in solar cells: A DFT study

Rational design of triphenylamine–benzothiophene-based donor materials for enhanced photovoltaic performance in solar cells: A DFT study | 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 Rational design of triphenylamine–benzothiophene-based donor materials for enhanced photovoltaic performance in solar cells: A DFT study Muhammad Usman Khan, Afsa Farooq, Muhammad Ramzan Muhammad Ramzan Saeed Ashraf Janjua, and 7 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9591385/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 6 You are reading this latest preprint version Abstract Designing efficient solar cells is vital for addressing the growing global demand for clean energy. Among various approaches, donor–π–acceptor (D–π–A) systems have attracted significant attention due to their tunable optoelectronic properties. Triphenylamine–benzothiophene-based donor materials have emerged as promising candidates for organic photovoltaic devices, owing to their ability to achieve high power conversion efficiency. This design strategy overcomes key limitations such as inefficient charge transfer, poor energy level alignment, and weak molecular interactions—critical factors in enhancing the overall performance. A new series of molecules (Thy1–Thy8) incorporating triphenylamine (TPA) side chains, carbazole, and thiophene-benzothiophene-based acceptors are proposed. Thy3 is predicted to exhibit a PCE of 28%, significantly higher than the reference ThPCyAc (PCE = 22%). TD-DFT and DFT simulations predict frontier molecular orbitals (FMOs), density of the transition (DOS), transition density matrix (TDM), and charge transfer factors. The proposed molecules provide comparative values with thermostable P-type Thy materials; energy gaps are 0.48–1.02 eV, absorption maximum: up to 799 nm for Thy3, and exciton binding energy 0.16–0.26 eV. Further, these donor molecules possess relatively large reorganization energies (λe = 0.0058−0.1122 Eh, λh = 0.0077−0.0092 Eh) and a high fill factor between 85% and 91%. Based on this work, Thy3 copolymer exhibits the best performance and can be recommended for future solar cells. Triphenylamine Benzothiophene End-capped acceptor modifications DFT perovskite solar cells Photovoltaic properties Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Reviewers agreed at journal 05 May, 2026 Reviewers agreed at journal 05 May, 2026 Reviewers invited by journal 04 May, 2026 Editor assigned by journal 02 May, 2026 Submission checks completed at journal 02 May, 2026 First submitted to journal 02 May, 2026 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-9591385","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":634580177,"identity":"7f0001a5-a2a7-426d-8eca-9085e0ede754","order_by":0,"name":"Muhammad Usman Khan","email":"","orcid":"","institution":"University of Okara","correspondingAuthor":false,"prefix":"","firstName":"Muhammad","middleName":"Usman","lastName":"Khan","suffix":""},{"id":634580178,"identity":"48301010-5668-455b-9a46-08d789ecccdc","order_by":1,"name":"Afsa Farooq","email":"","orcid":"","institution":"University of 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Among various approaches, donor–π–acceptor (D–π–A) systems have attracted significant attention due to their tunable optoelectronic properties. Triphenylamine–benzothiophene-based donor materials have emerged as promising candidates for organic photovoltaic devices, owing to their ability to achieve high power conversion efficiency. This design strategy overcomes key limitations such as inefficient charge transfer, poor energy level alignment, and weak molecular interactions—critical factors in enhancing the overall performance. A new series of molecules (Thy1–Thy8) incorporating triphenylamine (TPA) side chains, carbazole, and thiophene-benzothiophene-based acceptors are proposed. Thy3 is predicted to exhibit a PCE of 28%, significantly higher than the reference ThPCyAc (PCE = 22%). TD-DFT and DFT simulations predict frontier molecular orbitals (FMOs), density of the transition (DOS), transition density matrix (TDM), and charge transfer factors. 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