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

Figure 2

Relaxed structure of the first layer of S/C-doped surfaces: (a) Ti₂₄O₄₇S(A-STO), (b) Ti₂₃SO₄₈(C-STO), (c) Ti₂₃SO₄₇S(AC-STO), (d) Ti₂₄O₄₇C(A-CTO), (e) Ti₂₃CO₄₈(C-CTO), and (f) Ti₂₃CO₄₇C(AC-CTO). The bond length of S or C dopants with its neighboring Ti or O atoms is labeled. Ti and O atoms are represented by grey and red black spheres, respectively. Substitutional S and C dopants are represented by yellow and green spheres.

(a)

(b)

(c)

(d)

(e)

(f)