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TiO 2  anatase is considered to play a significant importance in energy and environmental research. However, for developing artificial photosynthesis with TiO 2 , the major drawback is its large bandgap of 3.2 eV. Several non-metals have been used experimentally for extending the TiO 2  photo-absorption to the visible region of the spectrum. It’s therefore of paramount importance to provide theoretical guidance to experiment about the kind of defects that are thermodynamically stable at a realistic condition (e.g. Temperature ( T ), oxygen partial pressure (   \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$${{\boldsymbol{p}}}_{{{\bf{O}}}_{{\bf{2}}}}$$\end{document}pO    2), doping). However, disentangling the relative stability of different types of defects (viz. substitution, interstitial, etc.) as a function of charge state and realistic  T ,    \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$${{\boldsymbol{p}}}_{{{\bf{O}}}_{{\bf{2}}}}$$\end{document}pO    2is quite challenging. We report here using state-of-the-art first-principles based methodologies, the stability and meta-stability of different non-metal dopants X (X = N, C, S, Se) at various charge states and realistic conditions. The ground state electronic structure is very accurately calculated via density functional theory with hybrid functionals, whereas the finite  T  and    \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$${{\boldsymbol{p}}}_{{{\bf{O}}}_{{\bf{2}}}}$$\end{document}pO    2effects are captured by  ab initio  atomistic thermodynamics under harmonic approximations. On comparing the defect formation energies at a given  T  and    \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$${{\boldsymbol{p}}}_{{{\bf{O}}}_{{\bf{2}}}}$$\end{document}pO    2(relevant to the experiment), we have found that Se interstitial defect (with two hole trapped) is energetically most favored in the p-type region, whereas N substitution (with one electron trapped) is the most abundant defect in the n-type region to provide visible region photo-absorption in TiO 2 . Our finding validates that the most stable defects in X doped TiO 2  are not the neutral defects but the charged defects. The extra stability of    \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$${({\bf{S}}{\bf{e}}{\bf{O}})}_{{\bf{O}}}^{+{\bf{2}}}$$\end{document}(  S  e  O  )    O    +  2is carefully analyzed by comparing the individual effect of bond-making/breaking and the charge carrier trapping energies.

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