DFT Investigation of Substitutional and Interstitial Nitrogen-Doping Effects on a ZnO(100)–TiO<sub>2</sub>(101) Heterojunction
Ida Ritacco, Olga Sacco, Lucia Caporaso, Matteo Farnesi Camellone
Abstract
(101) heterojunction and how N-doping improves its photocatalytic properties.
Topics & Concepts
Wurtzite crystal structureHeterojunctionDopingMaterials scienceDensity functional theoryAnataseBand gapPhotocatalysisOxygenElectronic structureInterstitial defectChemical physicsNanotechnologyOptoelectronicsComputational chemistryChemistryCatalysisZincMetallurgyBiochemistryOrganic chemistryAdvanced Photocatalysis TechniquesZnO doping and propertiesElectronic and Structural Properties of Oxides