C-, N-, S-, and F-Doped Anatase TiO₂ (101) with Oxygen Vacancies: Photocatalysts Active in the Visible Region

Table 1

Summary of bandgaps (_g) for the bulk and surface models for all doped and pristine TiO₂. Energy units are in eV.

Dopant	Bulk			Surface
	GGA	GGA/GGAU	GGAU	GGA	GGA/GGAU	GGAU
C	2.44	2.66	2.66	1.87	2.36	2.30
N	2.00	2.80	2.77	1.85	2.29	2.30
F	2.19	2.89	2.89	1.63	2.00	2.30
S	1.80	2.51	2.55	1.69	2.40	2.08
Pure	2.19	2.81	2.76	1.85	2.31	2.25