Electronic Structures of S/C-Doped TiO₂ Anatase (101) Surface: First-Principles Calculations

Table 1

Energy differences for S and C dopant at different substitutional doping site on TiO₂ anatase (101) surface. A-STO and A-CTO denote anion doping surfaces Ti₂₄O₄₇S and Ti₂₄O₄₇C; C-STO and C-CTO denote cation doping surfaces Ti₂₃SO₄₈ and Ti₂₃CO₄₈, respectively.

Substitutional doping site
	O2C	O3C^1	O3C^2	O3C^3	Ti5C	Ti6C
A-STO	0.00	0.45	1.51	2.47	—	—
A-CTO	0.00	0.06	0.17	0.21	—	—
C-STO	—	—	—	—	0.00	1.16
C-CTO	—	—	—	—	0.00	1.13

Unit: eV.