Doping of TiO₂ Polymorphs for Altered Optical and Photocatalytic Properties

Table 3

Energies (eV) for formation ΔE of several doped species from stoichiometric TiO₂ and the pure element, fully optimized cell parameter 𝛾, (note that 𝛼=𝛽=90 even after full unit cell optimization) and volume change (%) upon doping.

Doped species	ΔE	𝛾	ΔV
Ti4O7B	8.3	94	5.9
Ti4O7C	8.9	92	3.4
Ti4O7N	5.3	90	1.6
Ti4O7F	0.18	92	2.6
Ti4O7BF	3.5	98	10.2
Ti4O7Ga	6.4	97	9.3