Disentangling the Contribution of Surface and Bulk Ti³⁺ Defects to the Band Gap States of Rutile TiO₂(011).

ABSTRACT: Band gap states (BGS) induced by Ti³⁺ defects play a pivotal role in the physical and chemical properties of TiO₂. However, there is no consensus on the relative contributions of surface and bulk Ti³⁺ defects to the BGS measured by ultraviolet photoelectron spectroscopy (UPS). This is mainly due to the lack of vertical spatial resolution of UPS and limitations in the preparation and quantitative characterization of bulk Ti³⁺ defects. In this study, we create surface and bulk Ti³⁺ defects in a controllable way by introducing surface and bulk hydroxyls into rutile TiO₂(011)-(2 × 1) via atomic deuterium exposure. Utilizing UPS combined with density functional theory (DFT) calculations, we successfully disentangled the contribut

SUBMITTER: Gao Y 

PROVIDER: S-EPMC12042026 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature