Defect pair formation in fluorine and nitrogen codoped TiO2

Titanium oxide is extensively 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 t...

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Veröffentlicht in:Journal of applied physics 2018-04, Vol.123 (16)
Hauptverfasser: Kordatos, A., Kelaidis, N., Chroneos, A.
Format: Artikel
Sprache:eng
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Zusammenfassung:Titanium oxide is extensively 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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.5000025