{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["126(6)"],"submitter":["Ritacco I"],"funding":["Ministero dell?Istruzione, dell?Universit? e della Ricerca","European Commission"],"pubmed_abstract":["Density Functional Theory (DFT) calculations have been performed to investigate the structural and electronic properties of the ZnO(wurtzite)-ATiO<sub>2</sub>(anatase) heterojunction in the absence and presence of substitutional, interstitial nitrogen (N) doping and oxygen vacancies (O<sub>V</sub>). We report a detailed study of the interactions between the two nonpolar ZnO and TiO<sub>2</sub> surfaces and on the role of N-doping and oxygen vacancies, which are decisive for improving the photocatalytic activity of the heterojunction. Our calculations show that substitutional N-doping is favored in the ATiO<sub>2</sub> portion, whereas the interstitial one is favored in the ZnO region of the interface. Both substitutional and interstitial N-doped sites (i) induce gap states that act as deep"],"journal":["The journal of physical chemistry. C, Nanomaterials and interfaces"],"pagination":["3180-3193"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9946291"],"repository":["biostudies-literature"],"pubmed_title":["DFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)-TiO<sub>2</sub>(101) Heterojunction."],"pmcid":["PMC9946291"],"pubmed_authors":["Ritacco I","Caporaso L","Camellone MF","Sacco O"],"additional_accession":[]},"is_claimable":false,"name":"DFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)-TiO<sub>2</sub>(101) Heterojunction.","description":"Density Functional Theory (DFT) calculations have been performed to investigate the structural and electronic properties of the ZnO(wurtzite)-ATiO<sub>2</sub>(anatase) heterojunction in the absence and presence of substitutional, interstitial nitrogen (N) doping and oxygen vacancies (O<sub>V</sub>). We report a detailed study of the interactions between the two nonpolar ZnO and TiO<sub>2</sub> surfaces and on the role of N-doping and oxygen vacancies, which are decisive for improving the photocatalytic activity of the heterojunction. Our calculations show that substitutional N-doping is favored in the ATiO<sub>2</sub> portion, whereas the interstitial one is favored in the ZnO region of the interface. Both substitutional and interstitial N-doped sites (i) induce gap states that act as deep","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Feb","modification":"2026-03-31T11:00:06.47Z","creation":"2025-04-05T20:44:56.194Z"},"accession":"S-EPMC9946291","cross_references":{"pubmed":["36844196"],"doi":["10.1021/acs.jpcc.1c09395"]}}