biostudies-literatureUnknown126(6)Ritacco IMinistero dell?Istruzione, dell?Universit? e della RicercaEuropean CommissionDensity Functional Theory (DFT) calculations have been performed to investigate the structural and electronic properties of the ZnO(wurtzite)-ATiO₂(anatase) heterojunction in the absence and presence of substitutional, interstitial nitrogen (N) doping and oxygen vacancies (O_V). We report a detailed study of the interactions between the two nonpolar ZnO and TiO₂ 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 ATiO₂ 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 deepThe journal of physical chemistry. C, Nanomaterials and interfaces3180-3193https://www.ebi.ac.uk/biostudies/studies/S-EPMC9946291biostudies-literatureDFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)-TiO₂(101) Heterojunction.PMC9946291Ritacco ICaporaso LCamellone MFSacco OfalseDFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)-TiO₂(101) Heterojunction.Density Functional Theory (DFT) calculations have been performed to investigate the structural and electronic properties of the ZnO(wurtzite)-ATiO₂(anatase) heterojunction in the absence and presence of substitutional, interstitial nitrogen (N) doping and oxygen vacancies (O_V). We report a detailed study of the interactions between the two nonpolar ZnO and TiO₂ 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 ATiO₂ 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 deep2022-01-01T00:00:00Z2022 Feb2026-03-31T11:00:06.47Z2025-04-05T20:44:56.194ZS-EPMC99462913684419610.1021/acs.jpcc.1c09395