{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Zhao C"],"funding":["Yili Normal University Research Project","Science and Technology Project of Yili Kazak Autonomous Prefecture"],"pagination":["1322"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12430202"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["15(17)"],"pubmed_abstract":["Based on the excellent performance of the K(Ta<sub>0.5</sub>Nb<sub>0.5</sub>)O<sub>3</sub> (KTN) system, this study systematically investigated the mechanism of the influence of metal element (Cd, Sn, Hf) doping on the photocatalytic performance of KTN ferroelectric materials using the density functional theory (DFT) based on first principles. The findings indicate that after metal atom doping, the tolerance factor of doping systems is similar to that of pure KTN crystals, confirming that doping does not compromise its structural stability. However, the ion radius differences caused by doping lead to lattice distortion, significantly reducing the bandgap width. Because the impurity element substituting the Ta site exhibits a lower valence state compared to Ta, holes become the majority car"],"journal":["Nanomaterials (Basel, Switzerland)"],"pubmed_title":["First-Principles Study on the Photocatalytic Performance of K(Ta&lt;sub&gt;0.5&lt;/sub&gt;Nb&lt;sub&gt;0.5&lt;/sub&gt;)O&lt;sub&gt;3&lt;/sub&gt; Doped with Metals (Cd, Sn, Hf)."],"pmcid":["PMC12430202"],"funding_grant_id":["YZ2022B021","2022YSZD005"],"pubmed_authors":["Chen QY","Zhang LL","Zhao C","Zhou XY","Huang YN","Zhao XC","Zhao J","Lei BC"],"additional_accession":[]},"is_claimable":false,"name":"First-Principles Study on the Photocatalytic Performance of K(Ta&lt;sub&gt;0.5&lt;/sub&gt;Nb&lt;sub&gt;0.5&lt;/sub&gt;)O&lt;sub&gt;3&lt;/sub&gt; Doped with Metals (Cd, Sn, Hf).","description":"Based on the excellent performance of the K(Ta<sub>0.5</sub>Nb<sub>0.5</sub>)O<sub>3</sub> (KTN) system, this study systematically investigated the mechanism of the influence of metal element (Cd, Sn, Hf) doping on the photocatalytic performance of KTN ferroelectric materials using the density functional theory (DFT) based on first principles. The findings indicate that after metal atom doping, the tolerance factor of doping systems is similar to that of pure KTN crystals, confirming that doping does not compromise its structural stability. However, the ion radius differences caused by doping lead to lattice distortion, significantly reducing the bandgap width. Because the impurity element substituting the Ta site exhibits a lower valence state compared to Ta, holes become the majority car","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Aug","modification":"2026-04-08T19:10:28.147Z","creation":"2026-04-08T12:01:24.962Z"},"accession":"S-EPMC12430202","cross_references":{"pubmed":["40938002"],"doi":["10.3390/nano15171322"]}}