Figure 6

Formation energy for Se-related defects in anatase Ti₁₆O₃₂ (a) O-poor limit Δμ_O = −4.1 eV and Δμ_Se = 0 eV. (b) O-rich limit Δμ_O = 0 eV and Δμ_Se = −2.336 eV. (c) O-intermediate (Experimental growth condition) Δμ_O = −1.5 eV. (d) Phase diagram for Se-related defects (Se)_O, (SeO)_O, (Se₂)_O. The region within the rectangular red lines represents the experimentally relevant conditions at T = 848 K with a realistic \({p}_{{{\rm{O}}}_{2}}\) range.