Electronic and photocatalytic properties of N/F co-doped anatase TiO2. Issue 87 (5th December 2017)

• Record Type: Journal Article
• Authors: Zhao, Yafei; Wang, Wei; Li, Can; He, Liang
• Is Part Of: RSC advances. Volume 7:Issue 87(2017)
• Page Start: 55282
• Page End: 55287
• Publication Date: 2017-12-05
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c7ra10546k
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The band structures of undoped, Ns doped, Ns –Fs co-doped, Ns –Fi co-doped, Ni –Fs co-doped and Ni –Fi co-doped TiO2 . Abstract : The crystal structure, formation energies, electronic structures and effective masses of charge carriers of N/F co-doped anatase TiO2 were investigated by first principle calculations. We have found that the incorporation of the N atom will be easier in the presence of the F dopant. Second, the impurity band of N/F co-doped TiO2 has no spin polarization and smaller effective mass, which improves the photogenerated carriers' mobility and separation. Moreover, it has a lower band edge energy, which increases the oxidation ability of the photogenerated holes. Thus, we explained the mechanism of the enhancement of photocatalytic efficiency of N/F co-doped TiO2 observed from experiments.