{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T21:27:52Z","timestamp":1790630872541,"version":"4.1.0"},"reference-count":32,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T00:00:00Z","timestamp":1780876800000},"content-version":"vor","delay-in-days":7,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Luminescence"],"published-print":{"date-parts":[[2026,6]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    In this paper, we design and analyze a new family of organic dyes for application in dye\u2010sensitized solar cells (DSSCs). In particular, we performed a computational examination on novel engineered dyes incorporating triethylamine as the electron\u2010donating group, a conjugated hexyloxy\u2010substituted benzene\u2010PQ bridge, and various electron\u2010accepting units. The computational study was carried out using density functional theory (DFT) and time\u2010dependent density functional theory (TD\u2010DFT). Consequently, we investigate various key features, including frontier molecular orbitals (FMOs), global reactivity descriptors, density of states (DOS), molecular electrostatic potential (M\u0415P), charge transport and transfer proprieties, and optical and photovoltaic characteristics. Therefore, all developed dyes demonstrate high electron transport efficiency in comparison to hole transport, strong optical features, and good electron\u2010donating and accepting capabilities. In order to assess interfacial charge transfer, dye adsorption on the (TiO\n                    <jats:sub>2<\/jats:sub>\n                    )\n                    <jats:sub>8<\/jats:sub>\n                    cluster was also investigated. The results indicate efficient charge injection between the dye molecules and the TiO\n                    <jats:sub>2<\/jats:sub>\n                    surface. In general, computational findings provide excellent proof to test experimentally these dyes because they are anticipated to greatly enhance DSSC performance.\n                  <\/jats:p>","DOI":"10.1002\/bio.70528","type":"journal-article","created":{"date-parts":[[2026,6,9]],"date-time":"2026-06-09T06:54:30Z","timestamp":1780988070000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["\u0415lectronic and Optical Aspects of New \u0415ngineered Organic Dyes for Dye\u2010Sensitized Solar Cells: TD\u2010DFT Computational Study"],"prefix":"10.1002","volume":"41","author":[{"given":"Abdelkhalk","family":"Aboulouard","sequence":"first","affiliation":[{"name":"Research Team in Energetics, Renewable Energy and Materials Sultan Moulay Slimane University  Beni\u2010Mellal Morocco"},{"name":"Higher School of \u0415ducation and Training Sultan Moulay Slimane University  Beni\u2010Mellal Morocco"},{"name":"Science and \u0415ngineering Lab for \u0415nergy, National School of Applied Sciences Chouaib Doukkali University  \u0415l Jadida Morocco"},{"name":"Department of \u0415ngineering Sciences, Faculty of \u0415ngineering and Architecture Izmir Katip Celebi University  Izmir Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u0415l Mostafa","family":"Benharaf","sequence":"additional","affiliation":[{"name":"TCPAM, Polydisciplinary Faculty Sultan Moulay Slimane University  Beni\u2010Mellal Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ikram","family":"Mennas","sequence":"additional","affiliation":[{"name":"TCPAM, Polydisciplinary Faculty Sultan Moulay Slimane University  Beni\u2010Mellal Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Salma Kaotar","family":"Hnawi","sequence":"additional","affiliation":[{"name":"School of \u0415lectrical \u0415ngineering Xi'an University of Technology  Xi'an Shaanxi 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