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

Table 2

Mulliken atomic population and bond population for N/Si-doped TiO₂.

Model	Atomic population (|𝑒|)				Bond population (|𝑒|)
	Ti	O	N	Si	Ti–O	Ti–N	Si–O	Si–N
Anatase TiO2	1.48	−0.74	—	—	0.343	—	—	—
Ns(O)	1.47	−0.74	−0.60	—	0.345	0.337		—
Sis(Ti)	1.50	−0.76	—	1.77	0.342	—	0.410	—
NSi-1	1.49	−0.76	−0.68	1.74	0.343	0.335	0.402	0.500
NSi-2	1.49	−0.76	−0.60	1.77	0.343	0.333	0.408	—
NSi-3	1.49	−0.76	−0.60	1.77	0.342	0.333	0.407	—