{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,17]],"date-time":"2026-03-17T15:26:01Z","timestamp":1773761161764,"version":"3.50.1"},"reference-count":68,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2026,3,17]],"date-time":"2026-03-17T00:00:00Z","timestamp":1773705600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"University of Szeged Open Access Fund","award":["8340"],"award-info":[{"award-number":["8340"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>The chlorophyll molecule is considered a low-cost material, easy to synthesize, and easily extracted from plant leaves. It exhibits high chemical stability, structural flexibility, and high absorbance ability at the visible range of electromagnetic radiation. In this work, the geometrical, electronic, and optical properties of pure, dissolved, and doped chlorophyll (C1) natural organic dye were computed by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The solvents considered include water (H2O), acetone (C2H6O), dichloromethane (CH2Cl2), chloroform (CH3Cl), and dimethyl-sulfoxide (DMSO) (C2H6OS). The solar photovoltaic parameters, such as light-harvesting efficiency (LHE), oscillation strength (f), free energy of electron injection (\u0394GInj.) and regeneration (\u0394GReg.), open-circuit voltaic (VOC), and efficiency (\u03b7), were also investigated. The evaluated energy gap slightly shifted from 1.920 eV to 1.980 eV based on the solvent polarity, while the UV-Visible absorption spectrum red-shifted from 422.3 nm to 439.8 nm, improving the overall efficiency up to 21.5% in DMSO solvent. The (LHE) and (\u0394GInj.) properties regarding Cl molecules improved up to 69.1% and \u22121.384 eV when dissolved in chloroform and DMSO solvents, respectively. Doping C1 molecule via metal transition atoms such as zinc (Zn), nickel (Ni) and copper (Cu) further modified the optical and photovoltaic performance. Doped C1 molecule via Cu atom shows the best photonic results, including the highest open-circuit voltage (Voc) and conversion efficiency (\u0220), while the Ni-doped C1 dye displays the longest lifetime, 1.699 \u00b5s, and the highest electronic coupling constant, 1.975 eV; thus, it has the superior photovoltaic performance. These results demonstrate that both solvents and transition metal atom modification significantly improve C1 performance, making metal-doped C1 a promising low-cost and eco-friendly sensitizer for dye-sensitized solar cells (DSSCs).<\/jats:p>","DOI":"10.3390\/nano16060365","type":"journal-article","created":{"date-parts":[[2026,3,17]],"date-time":"2026-03-17T12:42:16Z","timestamp":1773751336000},"page":"365","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Tuning the Optoelectronic and Photovoltaic Properties of Natural Chlorophyll Dye Molecules via Solvent Interaction: A Computational Insight"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3632-8820","authenticated-orcid":false,"given":"Mohammed A.","family":"Al-Seady","sequence":"first","affiliation":[{"name":"Department of Theoretical Physics, University of Szeged, Tisza Lajos Krt. 84-86, 6720 Szeged, Hungary"},{"name":"Environmental Research and Studies Center, University of Babylon, Babylon 51001, Iraq"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hussein Hakim","family":"Abed","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Science, University of Babylon, Babylon 51001, Iraq"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hayder M.","family":"Abduljalil","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Science, University of Babylon, Babylon 51001, Iraq"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mousumi Upadhyay","family":"Kahaly","sequence":"additional","affiliation":[{"name":"Department of Theoretical Physics, University of Szeged, Tisza Lajos Krt. 84-86, 6720 Szeged, Hungary"},{"name":"ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner Utca 3, 6728 Szeged, Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"112406","DOI":"10.1016\/j.inoche.2024.112406","article-title":"Combined Experimental and DFT Investigation on Photovoltaic Performance of Low-Cost Metal-Free Organic Dye-Sensitized Solar Cells","volume":"164","author":"Kandasamy","year":"2024","journal-title":"Inorg. 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