Table 1 Charge carrier trapping energy (Δζ) and bond-making/breaking energy (Δε).

From: Stability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study

Stable configurations in O-intermediate(Z) Δζ Δε Δζ + Δε
\({({{\rm{N}}}_{2})}_{{\rm{O}}}^{+2}\) −0.18 −0.203 −0.383
\({({\rm{SO}})}_{{\rm{O}}}^{+2}\) −1.60 −0.256 −1.86
\({({\rm{CO}})}_{{\rm{O}}}^{+2}\) −2.13 −0.754 −2.88
\({({\rm{SeO}})}_{{\rm{O}}}^{+2}\) −1.91 −1.46 −3.37