Electronic Structure and Optical Properties of N/Si-Codoped Anatase TiO₂ Evaluated Using First Principles Calculations

Table 1

Average optimized bond length and volume difference ratio for N/Si-doped TiO₂.

Models	Bond length (Å)				Volume difference ratio (%)
	Ti–O	Ti–N	Si–O	Si–N
Anatase TiO2	1.992	—	—	—	—
Ns(O)	1.994	2.045	—	—	0.4
Sis(Ti)	1.990	—	1.828	—	−2.0
NSi-1	1.991	2.099	1.818	1.894	−1.5
NSi-2	1.992	2.042	1.830	—	−1.5
NSi-3	1.992	2.042	1.830	—	−1.5