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

ABSTRACT: TiO₂ anatase is considered to play a significant importance in energy and environmental research. However, for developing artificial photosynthesis with TiO₂, the major drawback is its large bandgap of 3.2 eV. Several non-metals have been used experimentally for extending the TiO₂ 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 ([Formula: see text]), doping). However, disentangling the relative stability of different types of defects (viz. substitution, interstitial, etc.) as a function of charge state and realistic T, [Formula: see tex

SUBMITTER: Basera P 

PROVIDER: S-EPMC6684643 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature