The defect chemistry of nitrogen in oxides: A review of experimental and theoretical studies

Incorporation of nitrogen into oxides has in recent years received increased attention as a variable for tuning their functional properties. A vast number of reports have been devoted to improving the photocatalytic properties of TiO2, p-type charge carrier concentration in ZnO and the ionic transport properties of ZrO2 by nitrogen doping. In comparison, the fundamentals of the nitrogen related defect chemistry for a wider range of oxides have been less focused upon. In the present contribution, we review experimental and computational investigations of the nitrogen related defect chemistry of insulating and semiconducting oxides. The interaction between nitrogen and protons is important and emphasized. Specifically, the stability of nitrogen defects such as NO/, NHO× and (NH2)O
• is evaluated under various conditions and their atomistic and electronic structure is presented. A final discussion is devoted to the role of nitrogen with respect to transport properties and photocatalytic activity of oxides.

Experimental and theoretical investigations of the nitrogen related defect chemistry of a range of wide band gap oxides is reviewed. The interaction between nitrogen dopants and protons is emphasized and described through the atomistic and electronic structure as well as defect chemical processes involving NH and NH2 defects. Consequently, the physical properties of oxides containing such species are discussed with respect to e.g., diffusion and photocatalytic properties.Figure optionsDownload as PowerPoint slideHighlights
► Experimental and theoretical investigations of the nitrogen and hydrogen related defect chemistry of wide band gap oxides is reviewed.
► The interaction between nitrogen dopants and protons is important and emphasized.
► Diffusion and photocatalytic properties of N-doped oxides are discussed.