Polymorph-Induced Reducibility and Electron Trapping Energetics of Nb and W Dopants in TiO₂.

ABSTRACT: Controlling the formation of electron polarons in TiO₂ doped with transition metals is important for the design of transparent conducting oxides for high-efficiency photovoltaics and photocatalysts with tunable reaction selectivities. In this work, EPR spectroscopy is combined with Hubbard-corrected density functional theory (DFT+U), with refined atomic-like Hubbard projectors, to show the sensitivity of charge compensation in substitutionally doped Nb-TiO₂ and W-TiO₂ with respect to the TiO₂ polymorph (i.e., anatase or rutile). Both EPR magnetic tensors and DFT+U-predicted Nb 4d and W 5d orbital occupancies show the formation of differing dopant charge states depending on the TiO₂ polymorph, with non

SUBMITTER: Chaudhari A 

PROVIDER: S-EPMC12400418 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature