Doping of TiO₂ Polymorphs for Altered Optical and Photocatalytic Properties

Figure 2

Unit cells used in present calculations. (a) 2×2×1 supercell (Ti₄O₇C) with substitutional carbon doping. (b) Stoichiometric (110) surface, (c) nonstoichiometric Ti–O termination of the (110) surface.

(a)

(b)

(c)