Defect pair formation in fluorine and nitrogen codoped TiO₂

Titanium oxide is intensively investigated because of its high chemical stability and its photocatalytic properties, nevertheless, the large band gap limits its activity to a small portion of the solar spectrum. Nitrogen and fluorine codoping is an efficient defect engineering strategy to increase the photocatalytic activity of titanium oxide. In the present study, we apply density functional theory to investigate the interaction of nitrogen with fluorine and the formation of defect pairs. We show that in fluorine and nitrogen codoped titanium oxide the FiNi, FONi and FiNTi defects can form. Their impact on the electronic structure of titanium oxide is discussed. Publisher Statement: This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Kordatos, A, Kelaidis, N & Chroneos, A 2017, 'Defect pair formation in fluorine and nitrogen codoped TiO2' Journal of Applied Physics, vol 123, 161510 and may be found at https://dx.doi.org/10.1063/1.5000025