Figure 5 | Scientific Reports

Figure 5

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

Figure 5

Formation energy for S-related defects in anatase Ti16O32 (a) O-poor limit ΔμO = −4.1 eV and ΔμS = 0 eV. (b) O-rich limit ΔμO = 0 eV and ΔμS = −4.101 eV. (c) O-intermediate (Experimental growth condition) ΔμO = −1.5 eV. (d) Phase diagram for S-related defects (S)O, (SO)O, (S2)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.

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