DFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)-TiO₂(101) Heterojunction.

ABSTRACT: 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 deep

SUBMITTER: Ritacco I 

PROVIDER: S-EPMC9946291 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature