{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T01:30:25Z","timestamp":1760059825671,"version":"build-2065373602"},"reference-count":40,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2025,7,14]],"date-time":"2025-07-14T00:00:00Z","timestamp":1752451200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>This study employs density functional theory (DFT) to investigate the electronic and optical properties of molybdenum (Mo) and chalcogen (S, Se, Te) co-doped anatase TiO2. Two co-doping configurations were examined: Model 1, where the dopants are adjacent, and Model 2, where the dopants are farther apart. The incorporation of Mo into anatase TiO2 resulted in a significant bandgap reduction, lowering it from 3.22 eV (pure TiO2) to range of 2.52\u20130.68 eV, depending on the specific doping model. The introduction of Mo-4d states below the conduction band led to a shift in the Fermi level from the top of the valence band to the bottom of the conduction band, confirming the n-type doping characteristics of Mo in TiO2. Chalcogen doping introduced isolated electronic states from Te-5p, S-3p, and Se-4p located above the valence band maximum, further reducing the bandgap. Among the examined configurations, Mo\u2013S co-doping in Model 1 exhibited most optimal structural stability structure with the fewer impurity states, enhancing photocatalytic efficiency by reducing charge recombination. With the exception of Mo\u2013Te co-doping, all co-doped systems demonstrated strong oxidation power under visible light, making Mo-S and Mo-Se co-doped TiO2 promising candidates for oxidation-driven photocatalysis. However, their limited reduction ability suggests they may be less suitable for water-splitting applications. The study also revealed that dopant positioning significantly influences charge transfer and optoelectronic properties. Model 1 favored localized electron density and weaker magnetization, while Model 2 exhibited delocalized charge density and stronger magnetization. These findings underscore the critical role of dopant arrangement in optimizing TiO2-based photocatalysts for solar energy applications.<\/jats:p>","DOI":"10.3390\/computation13070170","type":"journal-article","created":{"date-parts":[[2025,7,14]],"date-time":"2025-07-14T10:55:41Z","timestamp":1752490541000},"page":"170","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["First-Principles Insights into Mo and Chalcogen Dopant Positions in Anatase, TiO2"],"prefix":"10.3390","volume":"13","author":[{"given":"W. A. Chapa Pamodani","family":"Wanniarachchi","sequence":"first","affiliation":[{"name":"Faculty of Engineering, Western Norway University of Applied Sciences, 5020 Bergen, Norway"},{"name":"Clean Energy Research Laboratory (CERL), Department of Physics, University of Jaffna, Jaffna 40000, Sri Lanka"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ponniah","family":"Vajeeston","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Materials Science and Nanotechnology, University of Oslo, P.O. Box 1033, Blindern, NO-0315 Oslo, Norway"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Talal","family":"Rahman","sequence":"additional","affiliation":[{"name":"Faculty of Engineering, Western Norway University of Applied Sciences, 5020 Bergen, Norway"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4162-7446","authenticated-orcid":false,"given":"Dhayalan","family":"Velauthapillai","sequence":"additional","affiliation":[{"name":"Faculty of Engineering, Western Norway University of Applied Sciences, 5020 Bergen, Norway"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,7,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"42275","DOI":"10.1021\/acsomega.3c04329","article-title":"Hybrid Functional Study on Electronic and Optical Properties of the Dopants in Anatase TiO2","volume":"8","author":"Wanniarachchi","year":"2023","journal-title":"ACS Omega"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"2108977","DOI":"10.1002\/adfm.202108977","article-title":"Near-Infrared Light Responsive TiO2 for Efficient Solar Energy Utilization","volume":"32","author":"Jiang","year":"2021","journal-title":"Adv. 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