{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,29]],"date-time":"2026-10-29T22:52:50Z","timestamp":1793314370229,"version":"4.5.0"},"reference-count":88,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T00:00:00Z","timestamp":1773446400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100019349","name":"Universidad T\u00e9cnica Particular de Loja","doi-asserted-by":"crossref","award":["VIN-56"],"award-info":[{"award-number":["VIN-56"]}],"id":[{"id":"10.13039\/100019349","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Zinc titanate (ZnTiO3) is a chemically stable and non-toxic oxide perovskite whose photovoltaic potential remains largely unexplored due to its wide indirect bandgap. This study evaluates whether oxygen-vacancy (F-center) engineering can tailor its electronic structure and improve its suitability as a photovoltaic absorber. Density Functional Theory (DFT) calculations using VASP (PAW \u2212 GGA\/PBE + U) were performed to evaluate structural stability, electronic properties, and electron affinity, while optical absorption was modeled through a combined Tauc\u2013Gaussian approach. Device performance was assessed via SCAPS-1D simulations in an FTO\/ZnO\/ZnTiO3\/Spiro-OMeTAD architecture. Oxygen vacancies induce bandgap narrowing from ~2.96 eV to ~1.47 eV and generate Ti-3d-dominated donor-like and deep intragap states. The calculated electron affinity is ~3.77 eV. Simulated single-layer devices reach Voc \u2248 1.11 V, Jsc \u2248 8.27 mA\u00b7cm\u22122, FF \u2248 83%, and a maximum efficiency of ~7.65%, primarily limited by moderate absorption strength and defect-assisted recombination. Multilayer configurations indicate that geometric optimization can significantly enhance projected efficiency, approaching 19.25% under idealized conditions. Although vacancy engineering extends visible-light absorption, the intrinsic indirect band-gap character constrains the ultimate photovoltaic performance of ZnTiO3.<\/jats:p>","DOI":"10.3390\/ijms27062668","type":"journal-article","created":{"date-parts":[[2026,3,16]],"date-time":"2026-03-16T10:10:43Z","timestamp":1773655843000},"page":"2668","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Oxygen-Vacancy-Induced Electronic Structure Modulation in ZnTiO3 Perovskite: A Combined DFT and SCAPS-1D Study Toward Photovoltaic Applications"],"prefix":"10.3390","volume":"27","author":[{"given":"Angel","family":"Tenezaca","sequence":"first","affiliation":[{"name":"Carrera de Ingenier\u00eda Qu\u00edmica, Universidad T\u00e9cnica Particular de Loja, San Cayetano Alto, Loja 1101608, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3136-4419","authenticated-orcid":false,"given":"Ximena","family":"Jaramillo-Fierro","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Facultad de Ciencias Exactas y Naturales, Universidad T\u00e9cnica Particular de Loja, San Cayetano Alto, Loja 1101608, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"e06521","DOI":"10.1016\/j.heliyon.2021.e06521","article-title":"Properties of Zinc Titanates Synthesized by Microwave Assisted Hydrothermal Method","volume":"7","author":"Gonzales","year":"2021","journal-title":"Heliyon"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1515\/jee-2017-0049","article-title":"Optical Properties of Zinc Titanate Perovskite Prepared by Reactive RF Sputtering","volume":"68","year":"2017","journal-title":"J. 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