Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO₂ with Oxygen Vacancies from GGA+U Calculations

Table 2

Band gap, maximum absorption, wavelength, and width of valence band for various defective models of N-doped TiO₂.

Model	𝐸𝑔 (eV)	𝜆max (nm)	𝑊VB (eV)
Pure	3.21	386	4.63
Ns (2.1 at.%)	3.17	391	4.68
Ni	3.08	402	4.86
Ov	3.18	390	5.12
NsOv	2.95	420	4.97
NiOv	3.06	405	5.04
Ns (8.3 at.%)	2.33	532	5.14
Ns (10.4 at.%)	2.36	525	5.80