First-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO₂ of Oxygen Vacancies

Table 2

The total energy and band gaps of rutile and four kinds of N-doped rutile TiO₂ and the bond distance between the two doped N–N.

	Final free energy (eV)	Energy gaps (eV)	Atomic distance of N–N (nm)
Ti8O16	−19890.0596	2.048	—
Ti8O15N	−19678.9163	1.553	—
Model A	−19552.3673	1.63	0.3377
Model B	−19552.8169	1.24	0.2546
Model C	−19552.2915	1.28	0.2715